REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2ba9_1_A DATA FIRST_RESID 2 DATA SEQUENCE SISKDSRIAI IGAGPAGLAA GMYLEQAGFH DYTILERTDH VGGKCHSPNY DATA SEQUENCE HGRRYEMGAI MGVPSYDTIQ EIMDRTGDKV DGPKLRREFL HEDGEIYVPE DATA SEQUENCE KDPVRGPQVM AAVQKLGQLL ATKYQGYDAN GHYNKVHEDL MLPFDEFLAL DATA SEQUENCE NGCEAARDLW INPFTAFGYG HFDNVPAAYV LKYLDFVTMM SFAKGDLWTW DATA SEQUENCE ADGTQAMFEH LNATLEHPAE RNVDITRITR EDGKVHIHTT DWDRESDVLV DATA SEQUENCE LTVPLEKFLD YSDADDDERE YFSKIIHQQY MVDACLVKEY PTISGYVPDN DATA SEQUENCE MRPERLGHVM VYYHRWADDP HQIITTYLLR NHPDYADKTQ EECRQMVLDD DATA SEQUENCE METFGHPVEK IIEEQTWYYF PHVSSEDYKA GWYEKVEGMQ GRRNTFYAGE DATA SEQUENCE IMSFGNFDEV CHYSKDLVTR FFV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.633 174.600 0.055 0.000 1.055 2 S CA 0.000 58.240 58.200 0.066 0.000 1.107 2 S CB 0.000 63.233 63.200 0.054 0.000 0.593 3 I N 2.423 123.038 120.570 0.075 0.000 2.488 3 I HA 0.492 4.647 4.170 -0.024 0.000 0.299 3 I C 0.897 177.214 176.117 0.334 0.000 0.984 3 I CA -0.445 60.931 61.300 0.127 0.000 1.250 3 I CB 1.454 39.421 38.000 -0.054 0.000 1.389 3 I HN 0.205 nan 8.210 nan 0.000 0.488 4 S N 4.246 120.090 115.700 0.239 0.000 2.564 4 S HA 0.110 4.565 4.470 -0.024 0.000 0.278 4 S C 1.204 175.925 174.600 0.200 0.000 1.333 4 S CA -0.371 57.928 58.200 0.165 0.000 1.048 4 S CB 0.553 63.812 63.200 0.098 0.000 0.900 4 S HN 0.456 nan 8.310 nan 0.000 0.505 5 K N 2.458 122.795 120.400 -0.104 0.000 2.283 5 K HA -0.055 4.250 4.320 -0.024 0.000 0.202 5 K C 1.068 177.668 176.600 0.001 0.000 1.048 5 K CA 0.904 56.989 56.287 -0.336 0.000 0.948 5 K CB -0.467 31.761 32.500 -0.453 0.000 0.742 5 K HN 0.834 nan 8.250 nan 0.000 0.458 6 D N 0.187 120.616 120.400 0.049 0.000 2.336 6 D HA -0.032 4.594 4.640 -0.024 0.000 0.229 6 D C -0.255 176.114 176.300 0.115 0.000 1.061 6 D CA -0.056 53.990 54.000 0.076 0.000 0.875 6 D CB -0.112 40.715 40.800 0.046 0.000 0.904 6 D HN -0.275 nan 8.370 nan 0.000 0.525 7 S N 0.500 116.314 115.700 0.191 0.000 2.531 7 S HA 0.193 4.648 4.470 -0.024 0.000 0.279 7 S C 0.336 175.046 174.600 0.184 0.000 1.305 7 S CA -0.560 57.759 58.200 0.198 0.000 1.058 7 S CB 0.725 64.088 63.200 0.271 0.000 0.899 7 S HN 0.187 nan 8.310 nan 0.000 0.493 8 R N 2.567 123.136 120.500 0.115 0.000 2.248 8 R HA 0.353 4.678 4.340 -0.024 0.000 0.328 8 R C -0.594 175.770 176.300 0.107 0.000 1.067 8 R CA 0.119 56.265 56.100 0.077 0.000 0.924 8 R CB 0.137 30.448 30.300 0.018 0.000 1.013 8 R HN 0.530 nan 8.270 nan 0.000 0.454 9 I N 2.172 122.820 120.570 0.131 0.000 2.378 9 I HA 0.349 4.504 4.170 -0.024 0.000 0.291 9 I C -0.049 176.144 176.117 0.127 0.000 0.992 9 I CA -0.664 60.727 61.300 0.152 0.000 1.154 9 I CB 2.017 40.116 38.000 0.167 0.000 1.315 9 I HN 0.581 nan 8.210 nan 0.000 0.448 10 A N 7.909 130.802 122.820 0.121 0.000 2.258 10 A HA 0.734 5.040 4.320 -0.024 0.000 0.316 10 A C -0.521 177.135 177.584 0.120 0.000 1.279 10 A CA -0.389 51.720 52.037 0.121 0.000 0.876 10 A CB 0.202 19.279 19.000 0.128 0.000 1.170 10 A HN 0.682 nan 8.150 nan 0.000 0.520 11 I N 4.206 124.848 120.570 0.119 0.000 2.312 11 I HA 0.241 4.396 4.170 -0.024 0.000 0.290 11 I C -0.441 175.736 176.117 0.099 0.000 1.008 11 I CA -0.362 60.992 61.300 0.091 0.000 1.226 11 I CB 1.123 39.164 38.000 0.069 0.000 1.371 11 I HN 0.429 nan 8.210 nan 0.000 0.468 12 I N 5.649 126.272 120.570 0.088 0.000 2.331 12 I HA 0.535 4.690 4.170 -0.024 0.000 0.292 12 I C 0.693 176.848 176.117 0.064 0.000 0.998 12 I CA -0.243 61.114 61.300 0.094 0.000 1.267 12 I CB 0.403 38.481 38.000 0.130 0.000 1.386 12 I HN 0.804 nan 8.210 nan 0.000 0.476 13 G N 4.690 113.522 108.800 0.053 0.000 3.209 13 G HA2 0.146 4.091 3.960 -0.024 0.000 0.686 13 G HA3 0.146 4.091 3.960 -0.024 0.000 0.686 13 G C -0.294 174.622 174.900 0.027 0.000 1.065 13 G CA -0.341 44.776 45.100 0.028 0.000 0.812 13 G HN 1.044 nan 8.290 nan 0.000 0.573 14 A N 1.878 124.706 122.820 0.014 0.000 2.965 14 A HA 0.791 5.097 4.320 -0.024 0.000 0.304 14 A C 1.292 178.867 177.584 -0.014 0.000 1.214 14 A CA 1.047 53.096 52.037 0.020 0.000 0.977 14 A CB -0.168 18.857 19.000 0.041 0.000 1.127 14 A HN 2.111 nan 8.150 nan 0.000 0.572 15 G N -0.181 108.590 108.800 -0.048 0.000 2.525 15 G HA2 0.454 4.399 3.960 -0.024 0.000 0.287 15 G HA3 0.454 4.399 3.960 -0.024 0.000 0.287 15 G C -1.353 173.411 174.900 -0.226 0.000 1.350 15 G CA -1.282 43.736 45.100 -0.137 0.000 1.039 15 G HN 0.099 nan 8.290 nan 0.000 0.513 16 P HA -0.196 nan 4.420 nan 0.000 0.216 16 P C 2.056 179.311 177.300 -0.074 0.000 1.154 16 P CA 2.522 65.288 63.100 -0.557 0.000 0.865 16 P CB 0.117 31.419 31.700 -0.663 0.000 0.789 17 A N -0.627 122.176 122.820 -0.029 0.000 1.898 17 A HA -0.041 4.264 4.320 -0.024 0.000 0.216 17 A C 2.488 180.108 177.584 0.060 0.000 1.181 17 A CA 2.014 54.087 52.037 0.060 0.000 0.620 17 A CB -1.772 17.263 19.000 0.058 0.000 0.819 17 A HN 0.286 nan 8.150 nan 0.000 0.442 18 G N -0.172 108.645 108.800 0.028 0.000 2.404 18 G HA2 -0.113 3.833 3.960 -0.024 0.000 0.215 18 G HA3 -0.113 3.833 3.960 -0.024 0.000 0.215 18 G C 1.551 176.471 174.900 0.033 0.000 1.174 18 G CA 0.954 46.072 45.100 0.030 0.000 0.780 18 G HN 0.411 nan 8.290 nan 0.000 0.537 19 L N 0.747 122.000 121.223 0.051 0.000 2.083 19 L HA -0.061 4.265 4.340 -0.024 0.000 0.209 19 L C 3.365 180.278 176.870 0.073 0.000 1.083 19 L CA 1.027 55.916 54.840 0.082 0.000 0.752 19 L CB -0.354 41.794 42.059 0.149 0.000 0.899 19 L HN 0.310 nan 8.230 nan 0.000 0.433 20 A N -0.087 122.810 122.820 0.129 0.000 1.929 20 A HA -0.073 4.233 4.320 -0.024 0.000 0.216 20 A C 2.551 180.227 177.584 0.153 0.000 1.176 20 A CA 1.428 53.581 52.037 0.193 0.000 0.628 20 A CB -0.577 18.611 19.000 0.314 0.000 0.816 20 A HN 0.375 nan 8.150 nan 0.000 0.444 21 A N -0.241 122.612 122.820 0.055 0.000 1.902 21 A HA 0.102 4.407 4.320 -0.024 0.000 0.217 21 A C 2.406 179.859 177.584 -0.218 0.000 1.181 21 A CA 1.992 53.993 52.037 -0.059 0.000 0.623 21 A CB -1.414 17.541 19.000 -0.075 0.000 0.818 21 A HN 0.687 nan 8.150 nan 0.000 0.443 22 G N -0.575 108.065 108.800 -0.266 0.000 2.433 22 G HA2 -0.293 3.652 3.960 -0.024 0.000 0.216 22 G HA3 -0.293 3.652 3.960 -0.024 0.000 0.216 22 G C 1.678 176.252 174.900 -0.544 0.000 1.186 22 G CA 1.353 46.082 45.100 -0.619 0.000 0.779 22 G HN 0.521 nan 8.290 nan 0.000 0.543 23 M N -0.770 118.658 119.600 -0.287 0.000 2.088 23 M HA -0.179 4.286 4.480 -0.024 0.000 0.256 23 M C 2.381 178.465 176.300 -0.359 0.000 1.071 23 M CA 1.796 56.910 55.300 -0.311 0.000 1.097 23 M CB -0.222 32.141 32.600 -0.395 0.000 1.315 23 M HN 0.317 nan 8.290 nan 0.000 0.406 24 Y N 0.067 120.284 120.300 -0.140 0.000 2.420 24 Y HA 0.018 4.553 4.550 -0.024 0.000 0.292 24 Y C 2.004 177.806 175.900 -0.163 0.000 1.119 24 Y CA 0.867 58.897 58.100 -0.118 0.000 1.229 24 Y CB -0.295 38.105 38.460 -0.099 0.000 1.026 24 Y HN 0.226 nan 8.280 nan 0.000 0.554 25 L N -0.224 120.901 121.223 -0.163 0.000 2.005 25 L HA -0.213 4.112 4.340 -0.024 0.000 0.207 25 L C 2.515 179.364 176.870 -0.035 0.000 1.072 25 L CA 1.654 56.370 54.840 -0.207 0.000 0.744 25 L CB -0.445 41.363 42.059 -0.418 0.000 0.895 25 L HN 0.207 nan 8.230 nan 0.000 0.433 26 E N -0.003 120.120 120.200 -0.128 0.000 2.065 26 E HA -0.322 4.013 4.350 -0.024 0.000 0.201 26 E C 2.163 178.750 176.600 -0.021 0.000 1.016 26 E CA 1.782 58.185 56.400 0.005 0.000 0.818 26 E CB -0.029 29.725 29.700 0.091 0.000 0.749 26 E HN 0.507 nan 8.360 nan 0.000 0.453 27 Q N -0.759 119.034 119.800 -0.013 0.000 2.226 27 Q HA -0.087 4.238 4.340 -0.024 0.000 0.204 27 Q C 1.821 177.855 176.000 0.057 0.000 0.975 27 Q CA 1.002 56.818 55.803 0.023 0.000 0.866 27 Q CB 0.041 28.783 28.738 0.007 0.000 0.915 27 Q HN 0.301 nan 8.270 nan 0.000 0.440 28 A N -0.208 122.667 122.820 0.090 0.000 2.238 28 A HA 0.302 4.607 4.320 -0.024 0.000 0.208 28 A C 1.396 179.012 177.584 0.054 0.000 1.177 28 A CA 0.777 52.900 52.037 0.143 0.000 0.804 28 A CB -0.035 19.131 19.000 0.278 0.000 0.823 28 A HN 0.427 nan 8.150 nan 0.000 0.482 29 G N -1.986 106.760 108.800 -0.089 0.000 2.134 29 G HA2 -0.205 3.740 3.960 -0.024 0.000 0.209 29 G HA3 -0.205 3.740 3.960 -0.024 0.000 0.209 29 G C -0.147 174.418 174.900 -0.558 0.000 0.993 29 G CA -0.137 44.763 45.100 -0.333 0.000 0.669 29 G HN 0.325 nan 8.290 nan 0.000 0.519 30 F N 2.061 121.828 119.950 -0.306 0.000 2.334 30 F HA 0.478 4.990 4.527 -0.024 0.000 0.365 30 F C 1.443 177.201 175.800 -0.070 0.000 1.124 30 F CA -0.667 57.256 58.000 -0.129 0.000 1.166 30 F CB 0.666 39.647 39.000 -0.031 0.000 1.355 30 F HN 0.137 nan 8.300 nan 0.000 0.532 31 H N 0.154 119.404 119.070 0.299 0.000 2.575 31 H HA 0.039 4.581 4.556 -0.024 0.000 0.267 31 H C 0.257 175.701 175.328 0.193 0.000 0.966 31 H CA 0.295 56.522 56.048 0.299 0.000 1.165 31 H CB 0.419 30.284 29.762 0.172 0.000 1.433 31 H HN 0.411 nan 8.280 nan 0.000 0.544 32 D N 1.205 121.744 120.400 0.231 0.000 2.781 32 D HA 0.034 4.659 4.640 -0.024 0.000 0.254 32 D C -0.513 175.794 176.300 0.012 0.000 1.213 32 D CA -0.595 53.409 54.000 0.007 0.000 0.994 32 D CB -0.621 40.210 40.800 0.051 0.000 1.019 32 D HN 0.258 nan 8.370 nan 0.000 0.514 33 Y N -1.489 118.768 120.300 -0.072 0.000 2.509 33 Y HA 0.775 5.310 4.550 -0.024 0.000 0.341 33 Y C -0.583 175.232 175.900 -0.143 0.000 1.038 33 Y CA -1.069 57.000 58.100 -0.052 0.000 1.089 33 Y CB 1.384 39.852 38.460 0.014 0.000 1.241 33 Y HN -0.194 nan 8.280 nan 0.000 0.468 34 T N 4.365 118.962 114.554 0.071 0.000 2.921 34 T HA 0.517 4.852 4.350 -0.024 0.000 0.297 34 T C -0.769 174.035 174.700 0.172 0.000 1.013 34 T CA -0.523 61.596 62.100 0.031 0.000 0.990 34 T CB 0.880 69.721 68.868 -0.045 0.000 1.023 34 T HN 0.617 nan 8.240 nan 0.000 0.447 35 I N 3.662 124.352 120.570 0.200 0.000 2.336 35 I HA 0.413 4.568 4.170 -0.024 0.000 0.292 35 I C -0.528 175.673 176.117 0.141 0.000 0.991 35 I CA -0.702 60.701 61.300 0.173 0.000 1.227 35 I CB 1.064 39.172 38.000 0.179 0.000 1.366 35 I HN 0.334 nan 8.210 nan 0.000 0.466 36 L N 6.200 127.502 121.223 0.131 0.000 2.298 36 L HA 0.482 4.808 4.340 -0.024 0.000 0.284 36 L C -0.367 176.549 176.870 0.077 0.000 1.013 36 L CA -0.489 54.428 54.840 0.129 0.000 0.824 36 L CB 1.396 43.552 42.059 0.161 0.000 1.221 36 L HN 0.511 nan 8.230 nan 0.000 0.418 37 E N 2.605 122.838 120.200 0.055 0.000 2.187 37 E HA 0.278 4.613 4.350 -0.024 0.000 0.268 37 E C 0.521 177.107 176.600 -0.023 0.000 0.896 37 E CA -0.527 55.877 56.400 0.007 0.000 0.766 37 E CB 1.695 31.395 29.700 -0.001 0.000 1.142 37 E HN 0.416 nan 8.360 nan 0.000 0.408 38 R N 2.357 122.823 120.500 -0.056 0.000 2.073 38 R HA -0.018 4.307 4.340 -0.024 0.000 0.229 38 R C 0.808 177.058 176.300 -0.082 0.000 1.120 38 R CA 1.658 57.713 56.100 -0.076 0.000 0.967 38 R CB -0.252 29.996 30.300 -0.088 0.000 0.862 38 R HN 0.721 nan 8.270 nan 0.000 0.436 39 T N -1.189 113.284 114.554 -0.134 0.000 2.814 39 T HA 0.024 4.360 4.350 -0.024 0.000 0.284 39 T C 0.606 175.236 174.700 -0.116 0.000 0.998 39 T CA -0.300 61.698 62.100 -0.170 0.000 0.935 39 T CB 0.984 69.585 68.868 -0.445 0.000 1.167 39 T HN 0.283 nan 8.240 nan 0.000 0.545 40 D N -0.684 119.700 120.400 -0.026 0.000 2.336 40 D HA 0.060 4.685 4.640 -0.024 0.000 0.228 40 D C 0.574 176.961 176.300 0.145 0.000 1.120 40 D CA -0.274 53.772 54.000 0.076 0.000 0.839 40 D CB -0.615 40.262 40.800 0.129 0.000 0.932 40 D HN 0.854 nan 8.370 nan 0.000 0.509 41 H N -2.013 117.106 119.070 0.081 0.000 3.008 41 H HA 0.579 5.120 4.556 -0.025 0.000 0.354 41 H C -1.072 174.311 175.328 0.091 0.000 1.252 41 H CA -1.128 54.976 56.048 0.094 0.000 1.117 41 H CB 1.397 31.238 29.762 0.132 0.000 1.857 41 H HN -0.074 nan 8.280 nan 0.000 0.547 42 V N -2.387 117.655 119.914 0.213 0.000 2.769 42 V HA 0.790 4.895 4.120 -0.024 0.000 0.312 42 V C 0.762 176.954 176.094 0.162 0.000 1.061 42 V CA 0.169 62.545 62.300 0.128 0.000 0.931 42 V CB 1.064 32.951 31.823 0.105 0.000 1.010 42 V HN 1.416 nan 8.190 nan 0.000 0.433 43 G N 0.897 109.736 108.800 0.066 0.000 2.336 43 G HA2 0.209 4.155 3.960 -0.024 0.000 0.194 43 G HA3 0.209 4.155 3.960 -0.024 0.000 0.194 43 G C 1.515 176.371 174.900 -0.073 0.000 0.999 43 G CA 0.719 45.802 45.100 -0.029 0.000 0.669 43 G HN 2.582 nan 8.290 nan 0.000 0.482 44 G N 0.953 109.785 108.800 0.052 0.000 2.672 44 G HA2 -0.429 3.517 3.960 -0.024 0.000 0.332 44 G HA3 -0.429 3.517 3.960 -0.024 0.000 0.332 44 G C 1.024 175.939 174.900 0.026 0.000 1.213 44 G CA 1.548 46.678 45.100 0.050 0.000 0.980 44 G HN 1.129 nan 8.290 nan 0.000 0.548 45 K N -0.043 120.265 120.400 -0.154 0.000 2.444 45 K HA 0.230 4.536 4.320 -0.024 0.000 0.193 45 K C 0.366 176.797 176.600 -0.282 0.000 1.024 45 K CA 0.254 56.263 56.287 -0.464 0.000 1.077 45 K CB 0.220 32.416 32.500 -0.507 0.000 0.833 45 K HN 0.336 nan 8.250 nan 0.000 0.517 46 C N 2.104 121.311 119.300 -0.155 0.000 2.252 46 C HA 0.198 4.644 4.460 -0.024 0.000 0.342 46 C C -0.114 174.902 174.990 0.043 0.000 1.110 46 C CA -0.600 58.356 59.018 -0.103 0.000 1.581 46 C CB -1.873 25.730 27.740 -0.229 0.000 2.087 46 C HN 0.320 nan 8.230 nan 0.000 0.500 47 H N 1.215 120.263 119.070 -0.036 0.000 3.013 47 H HA 0.399 4.940 4.556 -0.025 0.000 0.326 47 H C -0.587 174.742 175.328 0.001 0.000 0.973 47 H CA 0.062 56.128 56.048 0.029 0.000 1.369 47 H CB 0.929 30.803 29.762 0.188 0.000 1.598 47 H HN 0.475 nan 8.280 nan 0.000 0.518 48 S N 7.590 123.111 115.700 -0.298 0.000 2.252 48 S HA 0.289 4.744 4.470 -0.024 0.000 0.187 48 S C -2.765 171.604 174.600 -0.385 0.000 1.587 48 S CA -1.128 56.924 58.200 -0.247 0.000 1.215 48 S CB 0.722 63.869 63.200 -0.087 0.000 1.085 48 S HN 0.507 nan 8.310 nan 0.000 0.466 49 P HA 0.278 nan 4.420 nan 0.000 0.276 49 P C -0.459 176.616 177.300 -0.375 0.000 1.261 49 P CA -0.744 62.055 63.100 -0.500 0.000 0.800 49 P CB 0.623 32.031 31.700 -0.486 0.000 1.066 50 N N 0.010 118.674 118.700 -0.061 0.000 2.487 50 N HA 0.328 5.054 4.740 -0.024 0.000 0.292 50 N C -1.249 174.502 175.510 0.403 0.000 1.108 50 N CA 0.038 53.172 53.050 0.140 0.000 0.956 50 N CB 1.145 39.684 38.487 0.086 0.000 1.176 50 N HN 0.468 nan 8.380 nan 0.000 0.484 51 Y N 0.004 120.461 120.300 0.262 0.000 2.348 51 Y HA 0.112 4.647 4.550 -0.024 0.000 0.321 51 Y C -0.396 175.594 175.900 0.150 0.000 1.163 51 Y CA -0.357 57.854 58.100 0.185 0.000 1.070 51 Y CB 0.307 38.847 38.460 0.132 0.000 1.250 51 Y HN 0.751 nan 8.280 nan 0.000 0.425 52 H N 4.289 123.064 119.070 -0.491 0.000 2.604 52 H HA -0.214 4.328 4.556 -0.024 0.000 0.321 52 H C 1.279 176.475 175.328 -0.221 0.000 1.132 52 H CA 0.987 56.787 56.048 -0.413 0.000 1.129 52 H CB -0.813 28.637 29.762 -0.520 0.000 1.526 52 H HN 1.270 nan 8.280 nan 0.000 0.415 53 G N 0.025 108.798 108.800 -0.044 0.000 2.179 53 G HA2 -0.325 3.620 3.960 -0.024 0.000 0.260 53 G HA3 -0.325 3.620 3.960 -0.024 0.000 0.260 53 G C 0.244 175.089 174.900 -0.091 0.000 0.977 53 G CA 0.612 45.668 45.100 -0.074 0.000 0.641 53 G HN 0.602 nan 8.290 nan 0.000 0.533 54 R N -0.947 119.514 120.500 -0.064 0.000 2.799 54 R HA 0.632 4.958 4.340 -0.024 0.000 0.270 54 R C -0.391 176.024 176.300 0.191 0.000 1.010 54 R CA -1.085 54.966 56.100 -0.082 0.000 0.916 54 R CB 1.354 31.303 30.300 -0.584 0.000 1.228 54 R HN 0.181 nan 8.270 nan 0.000 0.469 55 R N 1.227 121.924 120.500 0.328 0.000 2.407 55 R HA 0.316 4.641 4.340 -0.024 0.000 0.303 55 R C -0.773 175.848 176.300 0.534 0.000 0.981 55 R CA -0.595 55.699 56.100 0.324 0.000 0.905 55 R CB 0.972 31.379 30.300 0.178 0.000 1.099 55 R HN 0.542 nan 8.270 nan 0.000 0.459 56 Y N -1.312 119.180 120.300 0.321 0.000 2.602 56 Y HA 0.515 5.050 4.550 -0.025 0.000 0.330 56 Y C -0.408 175.620 175.900 0.213 0.000 1.114 56 Y CA -1.322 56.941 58.100 0.272 0.000 1.182 56 Y CB 1.115 39.706 38.460 0.218 0.000 1.305 56 Y HN 0.251 nan 8.280 nan 0.000 0.502 57 E N 2.147 122.567 120.200 0.368 0.000 2.113 57 E HA 0.193 4.528 4.350 -0.024 0.000 0.273 57 E C -0.117 176.692 176.600 0.349 0.000 0.924 57 E CA -0.557 56.009 56.400 0.276 0.000 0.764 57 E CB 1.746 31.639 29.700 0.322 0.000 1.104 57 E HN 0.803 nan 8.360 nan 0.000 0.406 58 M N 1.096 120.869 119.600 0.288 0.000 2.509 58 M HA 0.135 4.600 4.480 -0.024 0.000 0.250 58 M C 0.955 177.532 176.300 0.461 0.000 1.132 58 M CA 0.429 55.981 55.300 0.419 0.000 1.080 58 M CB 0.083 32.989 32.600 0.510 0.000 1.408 58 M HN 0.517 nan 8.290 nan 0.000 0.484 59 G N -0.694 108.255 108.800 0.249 0.000 3.291 59 G HA2 0.626 4.571 3.960 -0.024 0.000 0.173 59 G HA3 0.626 4.571 3.960 -0.024 0.000 0.173 59 G C -0.881 174.058 174.900 0.066 0.000 1.099 59 G CA -0.109 44.981 45.100 -0.016 0.000 0.794 59 G HN 0.312 nan 8.290 nan 0.000 0.651 60 A N -0.635 122.229 122.820 0.073 0.000 2.587 60 A HA 0.374 4.679 4.320 -0.024 0.000 0.233 60 A C 0.854 178.582 177.584 0.240 0.000 1.049 60 A CA 0.592 52.777 52.037 0.246 0.000 0.754 60 A CB -0.138 19.128 19.000 0.444 0.000 0.977 60 A HN 0.486 nan 8.150 nan 0.000 0.509 61 I N 0.964 121.695 120.570 0.268 0.000 3.812 61 I HA 0.151 4.306 4.170 -0.024 0.000 0.292 61 I C 0.923 177.318 176.117 0.464 0.000 1.206 61 I CA 0.400 61.829 61.300 0.215 0.000 1.370 61 I CB -0.041 37.855 38.000 -0.174 0.000 1.328 61 I HN 0.833 nan 8.210 nan 0.000 0.453 62 M N -0.018 119.892 119.600 0.516 0.000 2.691 62 M HA 0.814 5.279 4.480 -0.024 0.000 0.293 62 M C -0.633 175.931 176.300 0.441 0.000 1.259 62 M CA -0.602 54.967 55.300 0.449 0.000 0.827 62 M CB 2.507 35.198 32.600 0.151 0.000 1.753 62 M HN -0.067 nan 8.290 nan 0.000 0.465 63 G N 0.362 109.206 108.800 0.072 0.000 2.949 63 G HA2 0.766 4.711 3.960 -0.024 0.000 0.285 63 G HA3 0.766 4.711 3.960 -0.024 0.000 0.285 63 G C -1.317 172.912 174.900 -1.118 0.000 1.395 63 G CA -0.600 44.015 45.100 -0.809 0.000 0.901 63 G HN 1.100 nan 8.290 nan 0.000 0.519 64 V N -3.162 115.768 119.914 -1.640 0.000 3.074 64 V HA 0.670 4.776 4.120 -0.024 0.000 0.314 64 V C -2.239 172.941 176.094 -1.524 0.000 1.117 64 V CA -2.189 59.363 62.300 -1.246 0.000 1.014 64 V CB 1.975 33.398 31.823 -0.666 0.000 1.057 64 V HN 0.434 nan 8.190 nan 0.000 0.438 65 P HA -0.077 nan 4.420 nan 0.000 0.221 65 P C 1.337 178.518 177.300 -0.199 0.000 1.145 65 P CA 1.774 64.608 63.100 -0.444 0.000 0.795 65 P CB 0.011 31.664 31.700 -0.077 0.000 0.775 66 S N -3.037 112.543 115.700 -0.199 0.000 2.701 66 S HA -0.025 4.430 4.470 -0.024 0.000 0.220 66 S C 0.537 175.199 174.600 0.103 0.000 0.954 66 S CA -0.183 58.007 58.200 -0.016 0.000 0.936 66 S CB -1.151 62.047 63.200 -0.003 0.000 0.777 66 S HN 0.010 nan 8.310 nan 0.000 0.518 67 Y N 3.336 123.496 120.300 -0.234 0.000 2.851 67 Y HA 0.233 4.768 4.550 -0.025 0.000 0.369 67 Y C 0.878 176.864 175.900 0.145 0.000 1.226 67 Y CA -1.708 56.360 58.100 -0.054 0.000 1.949 67 Y CB -1.011 37.407 38.460 -0.071 0.000 2.059 67 Y HN 0.249 nan 8.280 nan 0.000 0.420 68 D N -0.254 120.237 120.400 0.152 0.000 2.123 68 D HA -0.168 4.457 4.640 -0.024 0.000 0.196 68 D C 1.861 178.234 176.300 0.122 0.000 0.992 68 D CA 1.882 55.953 54.000 0.120 0.000 0.833 68 D CB 0.013 40.807 40.800 -0.010 0.000 0.954 68 D HN 0.355 nan 8.370 nan 0.000 0.455 69 T N 1.336 115.914 114.554 0.040 0.000 2.777 69 T HA -0.079 4.257 4.350 -0.024 0.000 0.266 69 T C 1.967 176.816 174.700 0.248 0.000 1.040 69 T CA 0.386 62.551 62.100 0.109 0.000 1.141 69 T CB 0.026 68.924 68.868 0.050 0.000 0.868 69 T HN 0.069 nan 8.240 nan 0.000 0.444 70 I N 1.688 122.450 120.570 0.320 0.000 2.286 70 I HA -0.125 4.030 4.170 -0.024 0.000 0.248 70 I C 2.566 178.907 176.117 0.372 0.000 1.115 70 I CA 1.227 62.782 61.300 0.424 0.000 1.392 70 I CB -1.437 37.001 38.000 0.730 0.000 1.065 70 I HN 0.226 nan 8.210 nan 0.000 0.418 71 Q N 1.504 121.553 119.800 0.415 0.000 2.096 71 Q HA -0.212 4.114 4.340 -0.024 0.000 0.204 71 Q C 2.082 178.182 176.000 0.167 0.000 0.982 71 Q CA 1.791 57.763 55.803 0.281 0.000 0.850 71 Q CB -0.207 28.716 28.738 0.308 0.000 0.901 71 Q HN 0.514 nan 8.270 nan 0.000 0.422 72 E N -0.447 119.858 120.200 0.175 0.000 2.118 72 E HA -0.169 4.166 4.350 -0.024 0.000 0.195 72 E C 1.969 178.622 176.600 0.088 0.000 0.992 72 E CA 1.266 57.751 56.400 0.141 0.000 0.804 72 E CB -0.161 29.667 29.700 0.213 0.000 0.741 72 E HN 0.458 nan 8.360 nan 0.000 0.458 73 I N 0.530 121.157 120.570 0.096 0.000 2.202 73 I HA -0.290 3.865 4.170 -0.024 0.000 0.242 73 I C 2.469 178.567 176.117 -0.033 0.000 1.091 73 I CA 1.045 62.347 61.300 0.004 0.000 1.368 73 I CB -0.192 37.793 38.000 -0.024 0.000 1.058 73 I HN 0.165 nan 8.210 nan 0.000 0.410 74 M N 0.129 119.728 119.600 -0.001 0.000 2.159 74 M HA -0.216 4.249 4.480 -0.024 0.000 0.263 74 M C 1.698 177.998 176.300 0.000 0.000 1.063 74 M CA 1.559 56.855 55.300 -0.006 0.000 1.110 74 M CB -0.599 32.016 32.600 0.025 0.000 1.374 74 M HN 0.196 nan 8.290 nan 0.000 0.411 75 D N 0.032 120.440 120.400 0.014 0.000 2.123 75 D HA -0.158 4.467 4.640 -0.024 0.000 0.196 75 D C 1.968 178.266 176.300 -0.003 0.000 0.992 75 D CA 1.187 55.193 54.000 0.010 0.000 0.833 75 D CB -0.373 40.441 40.800 0.025 0.000 0.954 75 D HN 0.340 nan 8.370 nan 0.000 0.455 76 R N 0.112 120.604 120.500 -0.013 0.000 2.115 76 R HA -0.080 4.245 4.340 -0.024 0.000 0.226 76 R C 1.959 178.245 176.300 -0.023 0.000 1.100 76 R CA 1.671 57.755 56.100 -0.026 0.000 0.980 76 R CB 0.039 30.307 30.300 -0.052 0.000 0.875 76 R HN 0.297 nan 8.270 nan 0.000 0.445 77 T N -4.554 109.988 114.554 -0.020 0.000 3.037 77 T HA 0.212 4.548 4.350 -0.024 0.000 0.252 77 T C 1.314 176.004 174.700 -0.018 0.000 1.073 77 T CA 0.540 62.635 62.100 -0.007 0.000 1.091 77 T CB 0.780 69.660 68.868 0.020 0.000 0.935 77 T HN 0.359 nan 8.240 nan 0.000 0.488 78 G N 1.438 110.230 108.800 -0.013 0.000 2.157 78 G HA2 -0.190 3.755 3.960 -0.024 0.000 0.248 78 G HA3 -0.190 3.755 3.960 -0.024 0.000 0.248 78 G C -0.301 174.603 174.900 0.006 0.000 0.979 78 G CA 0.045 45.136 45.100 -0.015 0.000 0.650 78 G HN 0.592 nan 8.290 nan 0.000 0.529 79 D N 0.732 121.153 120.400 0.035 0.000 2.339 79 D HA 0.471 5.096 4.640 -0.024 0.000 0.245 79 D C 0.423 176.764 176.300 0.068 0.000 1.115 79 D CA 0.381 54.430 54.000 0.082 0.000 0.917 79 D CB 0.819 41.677 40.800 0.097 0.000 1.192 79 D HN 0.129 nan 8.370 nan 0.000 0.428 80 K N 0.298 120.756 120.400 0.097 0.000 2.385 80 K HA 0.338 4.643 4.320 -0.024 0.000 0.248 80 K C -0.822 175.776 176.600 -0.004 0.000 0.955 80 K CA -0.997 55.295 56.287 0.009 0.000 0.816 80 K CB 1.955 34.439 32.500 -0.026 0.000 1.250 80 K HN 0.091 nan 8.250 nan 0.000 0.434 81 V N 3.412 123.165 119.914 -0.269 0.000 2.390 81 V HA -0.014 4.091 4.120 -0.024 0.000 0.260 81 V C 0.201 176.079 176.094 -0.359 0.000 1.043 81 V CA 0.371 62.315 62.300 -0.593 0.000 1.047 81 V CB -0.617 30.645 31.823 -0.936 0.000 1.066 81 V HN 0.802 nan 8.190 nan 0.000 0.481 82 D N 2.325 122.573 120.400 -0.253 0.000 2.594 82 D HA 0.194 4.820 4.640 -0.024 0.000 0.256 82 D C 0.676 176.955 176.300 -0.035 0.000 1.393 82 D CA -0.023 53.921 54.000 -0.093 0.000 0.797 82 D CB 0.242 41.042 40.800 -0.000 0.000 1.110 82 D HN 0.450 nan 8.370 nan 0.000 0.495 83 G N 0.876 109.614 108.800 -0.104 0.000 2.580 83 G HA2 0.520 4.465 3.960 -0.024 0.000 0.278 83 G HA3 0.520 4.465 3.960 -0.024 0.000 0.278 83 G C -2.422 172.454 174.900 -0.040 0.000 1.212 83 G CA -1.217 43.865 45.100 -0.029 0.000 0.939 83 G HN -0.007 nan 8.290 nan 0.000 0.513 84 P HA 0.192 nan 4.420 nan 0.000 0.275 84 P C -0.183 177.096 177.300 -0.035 0.000 1.227 84 P CA -0.445 62.629 63.100 -0.043 0.000 0.781 84 P CB 0.829 32.452 31.700 -0.128 0.000 0.906 85 K N 2.517 122.910 120.400 -0.011 0.000 2.436 85 K HA 0.124 4.430 4.320 -0.024 0.000 0.275 85 K C -0.304 176.304 176.600 0.013 0.000 0.999 85 K CA -0.194 56.087 56.287 -0.010 0.000 0.980 85 K CB 0.032 32.531 32.500 -0.003 0.000 0.919 85 K HN 0.429 nan 8.250 nan 0.000 0.484 86 L N 5.365 126.591 121.223 0.005 0.000 2.312 86 L HA 0.446 4.772 4.340 -0.024 0.000 0.281 86 L C 0.095 176.979 176.870 0.022 0.000 1.070 86 L CA -0.369 54.494 54.840 0.039 0.000 0.805 86 L CB 1.036 43.104 42.059 0.016 0.000 1.174 86 L HN 0.738 nan 8.230 nan 0.000 0.434 87 R N 3.144 123.671 120.500 0.044 0.000 2.710 87 R HA 0.714 5.039 4.340 -0.024 0.000 0.270 87 R C -1.562 174.733 176.300 -0.008 0.000 1.021 87 R CA -1.154 54.949 56.100 0.005 0.000 0.889 87 R CB 2.124 32.423 30.300 -0.003 0.000 1.243 87 R HN 0.509 nan 8.270 nan 0.000 0.464 88 R N 0.428 120.885 120.500 -0.073 0.000 2.764 88 R HA 0.446 4.771 4.340 -0.024 0.000 0.270 88 R C -1.175 174.986 176.300 -0.232 0.000 1.014 88 R CA -0.818 55.193 56.100 -0.148 0.000 0.904 88 R CB 1.622 31.828 30.300 -0.156 0.000 1.236 88 R HN 0.904 nan 8.270 nan 0.000 0.466 89 E N 0.810 120.824 120.200 -0.309 0.000 2.393 89 E HA 0.620 4.956 4.350 -0.024 0.000 0.265 89 E C -1.379 174.896 176.600 -0.542 0.000 0.941 89 E CA -0.882 55.340 56.400 -0.297 0.000 0.801 89 E CB 1.692 31.310 29.700 -0.138 0.000 1.313 89 E HN 0.302 nan 8.360 nan 0.000 0.435 90 F N 0.348 120.161 119.950 -0.228 0.000 2.507 90 F HA 0.473 4.986 4.527 -0.023 0.000 0.325 90 F C -0.454 175.200 175.800 -0.244 0.000 1.116 90 F CA -0.656 57.147 58.000 -0.328 0.000 0.930 90 F CB 1.691 40.291 39.000 -0.667 0.000 1.146 90 F HN 0.243 nan 8.300 nan 0.000 0.447 91 L N 3.608 124.877 121.223 0.077 0.000 2.354 91 L HA 0.502 4.828 4.340 -0.024 0.000 0.269 91 L C -0.215 176.789 176.870 0.223 0.000 1.005 91 L CA -1.053 53.853 54.840 0.110 0.000 0.819 91 L CB 1.781 43.739 42.059 -0.168 0.000 1.311 91 L HN 0.534 nan 8.230 nan 0.000 0.423 92 H N 1.070 120.309 119.070 0.283 0.000 2.544 92 H HA 0.050 4.591 4.556 -0.025 0.000 0.365 92 H C 0.514 175.940 175.328 0.163 0.000 1.268 92 H CA -0.161 55.965 56.048 0.131 0.000 1.400 92 H CB 1.300 31.037 29.762 -0.041 0.000 1.538 92 H HN 0.711 nan 8.280 nan 0.000 0.597 93 E N 0.300 120.678 120.200 0.296 0.000 2.333 93 E HA -0.163 4.173 4.350 -0.024 0.000 0.198 93 E C 0.196 176.970 176.600 0.290 0.000 1.007 93 E CA 1.316 57.879 56.400 0.271 0.000 0.845 93 E CB -0.020 29.746 29.700 0.110 0.000 0.766 93 E HN 0.554 nan 8.360 nan 0.000 0.507 94 D N -0.248 120.295 120.400 0.238 0.000 2.340 94 D HA 0.099 4.724 4.640 -0.024 0.000 0.217 94 D C 1.307 177.765 176.300 0.264 0.000 1.081 94 D CA 0.461 54.575 54.000 0.191 0.000 0.842 94 D CB 0.442 41.301 40.800 0.097 0.000 0.934 94 D HN 0.312 nan 8.370 nan 0.000 0.511 95 G N 0.330 109.361 108.800 0.386 0.000 2.175 95 G HA2 -0.305 3.640 3.960 -0.024 0.000 0.244 95 G HA3 -0.305 3.640 3.960 -0.024 0.000 0.244 95 G C -0.012 175.023 174.900 0.224 0.000 0.982 95 G CA 0.070 45.393 45.100 0.372 0.000 0.641 95 G HN 0.527 nan 8.290 nan 0.000 0.527 96 E N 0.528 120.866 120.200 0.230 0.000 2.324 96 E HA 0.399 4.734 4.350 -0.024 0.000 0.271 96 E C 0.605 177.366 176.600 0.268 0.000 1.028 96 E CA -0.576 55.959 56.400 0.226 0.000 0.890 96 E CB 0.194 30.036 29.700 0.236 0.000 1.004 96 E HN 0.395 nan 8.360 nan 0.000 0.431 97 I N 6.014 126.712 120.570 0.212 0.000 2.556 97 I HA 0.090 4.245 4.170 -0.024 0.000 0.284 97 I C -0.143 176.151 176.117 0.295 0.000 1.114 97 I CA 0.183 61.603 61.300 0.200 0.000 1.418 97 I CB 0.106 38.178 38.000 0.120 0.000 1.394 97 I HN 0.464 nan 8.210 nan 0.000 0.552 98 Y N 3.244 123.561 120.300 0.028 0.000 2.638 98 Y HA 0.733 5.268 4.550 -0.025 0.000 0.335 98 Y C -1.483 174.439 175.900 0.035 0.000 1.155 98 Y CA -1.365 56.752 58.100 0.029 0.000 1.046 98 Y CB 1.192 39.659 38.460 0.012 0.000 1.303 98 Y HN 0.057 nan 8.280 nan 0.000 0.460 99 V N 3.033 122.924 119.914 -0.038 0.000 2.284 99 V HA 0.278 4.383 4.120 -0.024 0.000 0.274 99 V C -1.857 174.144 176.094 -0.155 0.000 1.023 99 V CA -1.612 60.608 62.300 -0.133 0.000 0.808 99 V CB 0.871 32.681 31.823 -0.022 0.000 1.035 99 V HN 0.761 nan 8.190 nan 0.000 0.445 100 P HA -0.127 nan 4.420 nan 0.000 0.218 100 P C 1.135 178.353 177.300 -0.135 0.000 1.148 100 P CA 1.034 63.992 63.100 -0.237 0.000 0.822 100 P CB 0.531 31.928 31.700 -0.506 0.000 0.784 101 E N 0.099 120.204 120.200 -0.159 0.000 2.333 101 E HA -0.131 4.204 4.350 -0.024 0.000 0.198 101 E C 1.476 178.051 176.600 -0.042 0.000 1.007 101 E CA 0.961 57.305 56.400 -0.093 0.000 0.845 101 E CB -0.475 29.174 29.700 -0.085 0.000 0.766 101 E HN 0.340 nan 8.360 nan 0.000 0.507 102 K N 0.816 121.204 120.400 -0.021 0.000 2.372 102 K HA 0.044 4.350 4.320 -0.024 0.000 0.200 102 K C -0.058 176.556 176.600 0.023 0.000 1.022 102 K CA -0.100 56.190 56.287 0.005 0.000 1.125 102 K CB 0.417 32.926 32.500 0.015 0.000 0.855 102 K HN 0.070 nan 8.250 nan 0.000 0.524 103 D N 2.556 122.973 120.400 0.028 0.000 2.382 103 D HA 0.016 4.641 4.640 -0.024 0.000 0.259 103 D C -1.787 174.526 176.300 0.023 0.000 1.224 103 D CA -1.633 52.391 54.000 0.040 0.000 0.894 103 D CB 1.565 42.395 40.800 0.050 0.000 1.127 103 D HN -0.058 nan 8.370 nan 0.000 0.487 104 P HA -0.096 nan 4.420 nan 0.000 0.219 104 P C 1.354 178.661 177.300 0.011 0.000 1.150 104 P CA 0.408 63.517 63.100 0.014 0.000 0.814 104 P CB 0.469 32.178 31.700 0.015 0.000 0.787 105 V N -0.583 119.339 119.914 0.013 0.000 2.492 105 V HA 0.019 4.125 4.120 -0.024 0.000 0.241 105 V C 2.573 178.673 176.094 0.010 0.000 1.041 105 V CA 1.163 63.469 62.300 0.010 0.000 1.057 105 V CB -0.790 31.040 31.823 0.010 0.000 0.711 105 V HN -0.067 nan 8.190 nan 0.000 0.468 106 R N 1.538 122.048 120.500 0.016 0.000 2.093 106 R HA 0.039 4.364 4.340 -0.024 0.000 0.224 106 R C 2.188 178.493 176.300 0.009 0.000 1.101 106 R CA 1.608 57.718 56.100 0.016 0.000 0.979 106 R CB -1.325 28.991 30.300 0.027 0.000 0.877 106 R HN 0.406 nan 8.270 nan 0.000 0.441 107 G N 1.080 109.883 108.800 0.005 0.000 2.529 107 G HA2 -0.233 3.712 3.960 -0.024 0.000 0.219 107 G HA3 -0.233 3.712 3.960 -0.024 0.000 0.219 107 G C -0.933 173.966 174.900 -0.001 0.000 1.177 107 G CA 0.852 45.949 45.100 -0.004 0.000 0.773 107 G HN 0.389 nan 8.290 nan 0.000 0.573 108 P HA -0.004 nan 4.420 nan 0.000 0.222 108 P C 1.783 179.085 177.300 0.002 0.000 1.147 108 P CA 1.015 64.116 63.100 0.002 0.000 0.790 108 P CB 0.035 31.735 31.700 0.000 0.000 0.780 109 Q N -0.720 119.082 119.800 0.003 0.000 2.049 109 Q HA -0.082 4.243 4.340 -0.024 0.000 0.198 109 Q C 2.126 178.130 176.000 0.007 0.000 0.971 109 Q CA 1.236 57.039 55.803 0.001 0.000 0.833 109 Q CB -0.822 27.916 28.738 0.001 0.000 0.896 109 Q HN 0.051 nan 8.270 nan 0.000 0.434 110 V N 0.903 120.826 119.914 0.014 0.000 2.252 110 V HA -0.320 3.786 4.120 -0.024 0.000 0.249 110 V C 2.270 178.388 176.094 0.040 0.000 1.056 110 V CA 1.656 63.974 62.300 0.029 0.000 1.022 110 V CB -0.495 31.340 31.823 0.021 0.000 0.641 110 V HN 0.462 nan 8.190 nan 0.000 0.445 111 M N -0.490 119.127 119.600 0.027 0.000 2.213 111 M HA -0.119 4.346 4.480 -0.024 0.000 0.263 111 M C 2.336 178.661 176.300 0.041 0.000 1.062 111 M CA 2.075 57.397 55.300 0.036 0.000 1.105 111 M CB -1.445 31.167 32.600 0.019 0.000 1.385 111 M HN 0.450 nan 8.290 nan 0.000 0.417 112 A N 0.231 123.064 122.820 0.021 0.000 1.873 112 A HA 0.034 4.340 4.320 -0.024 0.000 0.215 112 A C 2.449 180.038 177.584 0.008 0.000 1.186 112 A CA 2.013 54.055 52.037 0.009 0.000 0.616 112 A CB -0.944 18.052 19.000 -0.007 0.000 0.823 112 A HN 0.450 nan 8.150 nan 0.000 0.442 113 A N -0.523 122.300 122.820 0.005 0.000 1.883 113 A HA -0.040 4.266 4.320 -0.024 0.000 0.217 113 A C 2.239 179.846 177.584 0.037 0.000 1.186 113 A CA 1.905 53.933 52.037 -0.014 0.000 0.624 113 A CB -1.049 17.932 19.000 -0.031 0.000 0.822 113 A HN 0.409 nan 8.150 nan 0.000 0.444 114 V N -0.003 119.986 119.914 0.125 0.000 2.343 114 V HA -0.310 3.795 4.120 -0.024 0.000 0.247 114 V C 2.779 179.056 176.094 0.306 0.000 1.051 114 V CA 2.489 64.959 62.300 0.283 0.000 1.036 114 V CB -0.774 31.211 31.823 0.270 0.000 0.654 114 V HN 0.794 nan 8.190 nan 0.000 0.451 115 Q N 0.659 120.563 119.800 0.173 0.000 2.046 115 Q HA -0.216 4.109 4.340 -0.024 0.000 0.200 115 Q C 2.258 178.265 176.000 0.012 0.000 0.975 115 Q CA 2.108 57.975 55.803 0.107 0.000 0.836 115 Q CB -0.376 28.397 28.738 0.059 0.000 0.896 115 Q HN 0.566 nan 8.270 nan 0.000 0.428 116 K N -0.556 119.840 120.400 -0.007 0.000 2.057 116 K HA -0.154 4.151 4.320 -0.024 0.000 0.207 116 K C 1.988 178.538 176.600 -0.084 0.000 1.049 116 K CA 1.244 57.495 56.287 -0.061 0.000 0.931 116 K CB -0.249 32.206 32.500 -0.075 0.000 0.714 116 K HN 0.305 nan 8.250 nan 0.000 0.440 117 L N 0.833 122.021 121.223 -0.057 0.000 2.017 117 L HA -0.064 4.261 4.340 -0.024 0.000 0.208 117 L C 2.155 178.985 176.870 -0.066 0.000 1.073 117 L CA 2.323 57.116 54.840 -0.079 0.000 0.745 117 L CB -1.140 40.858 42.059 -0.101 0.000 0.894 117 L HN 0.283 nan 8.230 nan 0.000 0.432 118 G N -1.297 107.466 108.800 -0.063 0.000 2.469 118 G HA2 -0.293 3.652 3.960 -0.024 0.000 0.219 118 G HA3 -0.293 3.652 3.960 -0.024 0.000 0.219 118 G C 1.435 176.079 174.900 -0.426 0.000 1.150 118 G CA 0.778 45.525 45.100 -0.588 0.000 0.763 118 G HN 0.473 nan 8.290 nan 0.000 0.561 119 Q N -0.098 119.546 119.800 -0.260 0.000 2.123 119 Q HA 0.120 4.445 4.340 -0.024 0.000 0.199 119 Q C 2.828 178.739 176.000 -0.148 0.000 0.966 119 Q CA 0.540 56.230 55.803 -0.189 0.000 0.845 119 Q CB -0.323 28.331 28.738 -0.140 0.000 0.907 119 Q HN 0.510 nan 8.270 nan 0.000 0.439 120 L N 0.249 121.391 121.223 -0.135 0.000 2.046 120 L HA -0.173 4.153 4.340 -0.024 0.000 0.208 120 L C 2.368 179.206 176.870 -0.054 0.000 1.077 120 L CA 0.832 55.599 54.840 -0.121 0.000 0.747 120 L CB -0.449 41.560 42.059 -0.083 0.000 0.896 120 L HN 0.169 nan 8.230 nan 0.000 0.432 121 L N -0.608 120.581 121.223 -0.057 0.000 2.131 121 L HA -0.173 4.153 4.340 -0.024 0.000 0.210 121 L C 2.685 179.585 176.870 0.051 0.000 1.092 121 L CA 0.990 55.762 54.840 -0.113 0.000 0.759 121 L CB -0.607 41.254 42.059 -0.330 0.000 0.903 121 L HN 0.254 nan 8.230 nan 0.000 0.435 122 A N -0.704 122.109 122.820 -0.011 0.000 2.067 122 A HA -0.066 4.239 4.320 -0.024 0.000 0.217 122 A C 2.060 179.647 177.584 0.006 0.000 1.156 122 A CA 1.659 53.705 52.037 0.016 0.000 0.683 122 A CB -0.356 18.608 19.000 -0.060 0.000 0.808 122 A HN 0.513 nan 8.150 nan 0.000 0.455 123 T N -3.360 111.171 114.554 -0.038 0.000 3.463 123 T HA 0.144 4.479 4.350 -0.024 0.000 0.203 123 T C 1.748 176.383 174.700 -0.108 0.000 0.955 123 T CA 0.624 62.685 62.100 -0.065 0.000 1.230 123 T CB -0.347 68.465 68.868 -0.094 0.000 1.392 123 T HN 0.139 nan 8.240 nan 0.000 0.361 124 K N 0.357 120.614 120.400 -0.239 0.000 2.113 124 K HA -0.138 4.167 4.320 -0.024 0.000 0.208 124 K C 0.663 176.957 176.600 -0.510 0.000 1.047 124 K CA 1.615 57.631 56.287 -0.452 0.000 0.928 124 K CB -0.223 31.827 32.500 -0.751 0.000 0.716 124 K HN 0.555 nan 8.250 nan 0.000 0.446 125 Y N 0.654 120.920 120.300 -0.057 0.000 2.696 125 Y HA 0.217 4.752 4.550 -0.025 0.000 0.260 125 Y C -0.185 175.806 175.900 0.150 0.000 1.165 125 Y CA -0.693 57.404 58.100 -0.005 0.000 1.189 125 Y CB -0.060 38.336 38.460 -0.107 0.000 1.180 125 Y HN 0.110 nan 8.280 nan 0.000 0.538 126 Q N 0.758 120.686 119.800 0.213 0.000 2.304 126 Q HA 0.272 4.598 4.340 -0.024 0.000 0.315 126 Q C 1.299 177.408 176.000 0.181 0.000 1.075 126 Q CA 1.825 57.750 55.803 0.205 0.000 0.988 126 Q CB 0.156 28.951 28.738 0.096 0.000 1.146 126 Q HN 0.756 nan 8.270 nan 0.000 0.383 127 G N 3.008 111.876 108.800 0.113 0.000 2.259 127 G HA2 -0.391 3.555 3.960 -0.024 0.000 0.217 127 G HA3 -0.391 3.555 3.960 -0.024 0.000 0.217 127 G C 0.323 175.184 174.900 -0.066 0.000 1.001 127 G CA 0.389 45.489 45.100 -0.001 0.000 0.627 127 G HN 0.996 nan 8.290 nan 0.000 0.501 128 Y N 2.255 122.543 120.300 -0.019 0.000 2.219 128 Y HA -0.149 4.388 4.550 -0.022 0.000 0.283 128 Y C 1.928 177.743 175.900 -0.142 0.000 1.191 128 Y CA 2.206 60.252 58.100 -0.091 0.000 1.199 128 Y CB -0.465 37.936 38.460 -0.098 0.000 0.972 128 Y HN 0.365 nan 8.280 nan 0.000 0.527 129 D N 0.949 120.724 120.400 -1.042 0.000 2.339 129 D HA 0.184 4.810 4.640 -0.024 0.000 0.217 129 D C 0.790 176.838 176.300 -0.420 0.000 1.050 129 D CA 0.375 53.866 54.000 -0.848 0.000 0.856 129 D CB -0.557 39.623 40.800 -1.033 0.000 0.922 129 D HN 0.542 nan 8.370 nan 0.000 0.518 130 A N 0.907 123.520 122.820 -0.345 0.000 2.531 130 A HA 0.031 4.336 4.320 -0.024 0.000 0.236 130 A C 0.625 178.022 177.584 -0.312 0.000 1.062 130 A CA -0.316 51.556 52.037 -0.274 0.000 0.760 130 A CB -0.088 18.753 19.000 -0.264 0.000 0.995 130 A HN 0.334 nan 8.150 nan 0.000 0.501 131 N N 1.250 119.780 118.700 -0.283 0.000 2.492 131 N HA 0.360 5.086 4.740 -0.024 0.000 0.260 131 N C 0.633 175.981 175.510 -0.270 0.000 1.215 131 N CA 1.392 54.277 53.050 -0.275 0.000 0.923 131 N CB 0.416 38.595 38.487 -0.512 0.000 1.092 131 N HN 1.500 nan 8.380 nan 0.000 0.448 132 G N 2.370 111.106 108.800 -0.106 0.000 2.796 132 G HA2 -0.221 3.724 3.960 -0.024 0.000 0.226 132 G HA3 -0.221 3.724 3.960 -0.024 0.000 0.226 132 G C -0.131 174.497 174.900 -0.452 0.000 1.381 132 G CA -0.234 44.883 45.100 0.029 0.000 0.867 132 G HN 0.883 nan 8.290 nan 0.000 0.552 133 H N -0.149 118.789 119.070 -0.220 0.000 3.078 133 H HA 0.117 4.658 4.556 -0.025 0.000 0.263 133 H C 1.827 177.086 175.328 -0.115 0.000 1.177 133 H CA 0.817 56.689 56.048 -0.293 0.000 1.128 133 H CB 0.363 29.699 29.762 -0.710 0.000 1.623 133 H HN 0.657 nan 8.280 nan 0.000 0.592 134 Y N 0.897 121.315 120.300 0.196 0.000 2.352 134 Y HA 0.011 4.547 4.550 -0.024 0.000 0.292 134 Y C 0.035 176.002 175.900 0.111 0.000 1.136 134 Y CA -0.093 58.116 58.100 0.183 0.000 1.227 134 Y CB -0.992 37.585 38.460 0.195 0.000 0.991 134 Y HN -0.108 nan 8.280 nan 0.000 0.545 135 N N 2.387 121.007 118.700 -0.133 0.000 2.415 135 N HA 0.074 4.800 4.740 -0.024 0.000 0.246 135 N C -0.735 174.769 175.510 -0.010 0.000 1.078 135 N CA -0.464 52.562 53.050 -0.041 0.000 0.942 135 N CB 0.660 39.072 38.487 -0.125 0.000 1.140 135 N HN 0.185 nan 8.380 nan 0.000 0.501 136 K N 2.789 123.230 120.400 0.068 0.000 2.436 136 K HA 0.027 4.332 4.320 -0.024 0.000 0.282 136 K C 0.101 176.762 176.600 0.101 0.000 1.044 136 K CA -0.375 55.976 56.287 0.106 0.000 1.028 136 K CB 0.342 32.909 32.500 0.113 0.000 0.919 136 K HN 0.389 nan 8.250 nan 0.000 0.474 137 V N 2.323 122.320 119.914 0.138 0.000 2.953 137 V HA 0.134 4.240 4.120 -0.024 0.000 0.304 137 V C 0.629 176.828 176.094 0.175 0.000 1.073 137 V CA -0.788 61.591 62.300 0.132 0.000 1.064 137 V CB 1.047 32.919 31.823 0.081 0.000 1.047 137 V HN 0.809 nan 8.190 nan 0.000 0.478 138 H N 2.664 121.807 119.070 0.122 0.000 3.115 138 H HA -0.045 4.496 4.556 -0.025 0.000 0.324 138 H C 1.532 176.936 175.328 0.127 0.000 1.007 138 H CA 1.347 57.493 56.048 0.163 0.000 1.385 138 H CB 0.924 30.880 29.762 0.323 0.000 1.351 138 H HN 1.051 nan 8.280 nan 0.000 0.592 139 E N 3.178 123.438 120.200 0.099 0.000 2.130 139 E HA -0.253 4.083 4.350 -0.024 0.000 0.196 139 E C 0.654 177.404 176.600 0.251 0.000 0.998 139 E CA 1.592 58.086 56.400 0.155 0.000 0.806 139 E CB 0.011 29.748 29.700 0.062 0.000 0.738 139 E HN 0.594 nan 8.360 nan 0.000 0.459 140 D N 1.219 121.921 120.400 0.504 0.000 2.182 140 D HA -0.115 4.510 4.640 -0.024 0.000 0.201 140 D C 2.063 178.451 176.300 0.147 0.000 0.986 140 D CA 0.900 55.092 54.000 0.320 0.000 0.847 140 D CB -0.209 40.795 40.800 0.341 0.000 0.942 140 D HN 0.296 nan 8.370 nan 0.000 0.467 141 L N -0.136 121.076 121.223 -0.019 0.000 2.465 141 L HA 0.041 4.367 4.340 -0.024 0.000 0.224 141 L C 2.132 178.798 176.870 -0.341 0.000 1.145 141 L CA 0.319 54.951 54.840 -0.346 0.000 0.834 141 L CB -0.226 41.618 42.059 -0.359 0.000 0.944 141 L HN -0.001 nan 8.230 nan 0.000 0.451 142 M N -0.695 118.791 119.600 -0.190 0.000 2.558 142 M HA 0.048 4.513 4.480 -0.024 0.000 0.255 142 M C 0.544 176.783 176.300 -0.101 0.000 1.113 142 M CA 0.623 55.778 55.300 -0.241 0.000 1.097 142 M CB 0.090 32.704 32.600 0.025 0.000 1.426 142 M HN 0.136 nan 8.290 nan 0.000 0.488 143 L N 0.844 122.044 121.223 -0.038 0.000 2.439 143 L HA 0.285 4.610 4.340 -0.024 0.000 0.261 143 L C -2.064 174.823 176.870 0.029 0.000 1.153 143 L CA -2.121 52.736 54.840 0.027 0.000 0.808 143 L CB 0.093 42.188 42.059 0.060 0.000 1.126 143 L HN -0.220 nan 8.230 nan 0.000 0.460 144 P HA -0.096 nan 4.420 nan 0.000 0.267 144 P C 0.302 177.673 177.300 0.120 0.000 1.200 144 P CA 0.036 63.217 63.100 0.135 0.000 0.772 144 P CB 0.344 32.140 31.700 0.160 0.000 0.855 145 F N 2.680 122.589 119.950 -0.069 0.000 2.120 145 F HA -0.263 4.253 4.527 -0.020 0.000 0.300 145 F C 1.690 177.392 175.800 -0.163 0.000 1.095 145 F CA 1.983 59.823 58.000 -0.267 0.000 1.249 145 F CB -0.434 38.170 39.000 -0.660 0.000 0.995 145 F HN 0.287 nan 8.300 nan 0.000 0.480 146 D N -0.012 120.367 120.400 -0.036 0.000 2.144 146 D HA -0.151 4.474 4.640 -0.024 0.000 0.200 146 D C 2.208 178.433 176.300 -0.125 0.000 0.978 146 D CA 1.356 55.297 54.000 -0.098 0.000 0.833 146 D CB -0.302 40.553 40.800 0.091 0.000 0.961 146 D HN 0.484 nan 8.370 nan 0.000 0.470 147 E N -0.162 120.014 120.200 -0.041 0.000 2.051 147 E HA -0.155 4.180 4.350 -0.024 0.000 0.192 147 E C 1.966 178.506 176.600 -0.101 0.000 0.991 147 E CA 0.401 56.775 56.400 -0.043 0.000 0.799 147 E CB -0.229 29.481 29.700 0.016 0.000 0.748 147 E HN 0.236 nan 8.360 nan 0.000 0.449 148 F N 1.843 121.633 119.950 -0.265 0.000 2.065 148 F HA -0.266 4.251 4.527 -0.017 0.000 0.298 148 F C 1.931 177.470 175.800 -0.435 0.000 1.112 148 F CA 1.523 59.307 58.000 -0.359 0.000 1.212 148 F CB -0.273 38.454 39.000 -0.455 0.000 0.975 148 F HN -0.079 nan 8.300 nan 0.000 0.476 149 L N 0.073 120.915 121.223 -0.634 0.000 2.017 149 L HA -0.223 4.103 4.340 -0.024 0.000 0.208 149 L C 2.891 179.480 176.870 -0.469 0.000 1.073 149 L CA 1.276 55.699 54.840 -0.695 0.000 0.745 149 L CB -1.374 40.293 42.059 -0.652 0.000 0.894 149 L HN 0.320 nan 8.230 nan 0.000 0.432 150 A N -0.004 122.624 122.820 -0.319 0.000 1.908 150 A HA -0.258 4.048 4.320 -0.024 0.000 0.218 150 A C 2.210 179.665 177.584 -0.214 0.000 1.181 150 A CA 1.795 53.706 52.037 -0.211 0.000 0.627 150 A CB -0.762 18.159 19.000 -0.131 0.000 0.818 150 A HN 0.338 nan 8.150 nan 0.000 0.445 151 L N 0.037 121.111 121.223 -0.248 0.000 2.191 151 L HA -0.094 4.232 4.340 -0.024 0.000 0.212 151 L C 1.114 177.838 176.870 -0.242 0.000 1.103 151 L CA 1.743 56.456 54.840 -0.210 0.000 0.769 151 L CB -0.397 41.543 42.059 -0.198 0.000 0.908 151 L HN 0.372 nan 8.230 nan 0.000 0.438 152 N N -0.338 118.151 118.700 -0.351 0.000 2.214 152 N HA 0.151 4.876 4.740 -0.024 0.000 0.214 152 N C 0.977 176.334 175.510 -0.255 0.000 1.132 152 N CA 0.763 53.619 53.050 -0.323 0.000 0.856 152 N CB 0.442 38.651 38.487 -0.463 0.000 1.020 152 N HN 0.362 nan 8.380 nan 0.000 0.509 153 G N 0.775 109.444 108.800 -0.219 0.000 2.283 153 G HA2 -0.299 3.647 3.960 -0.024 0.000 0.280 153 G HA3 -0.299 3.647 3.960 -0.024 0.000 0.280 153 G C 0.511 175.306 174.900 -0.175 0.000 1.029 153 G CA 0.375 45.374 45.100 -0.168 0.000 0.840 153 G HN 0.458 nan 8.290 nan 0.000 0.505 154 C N -0.444 118.713 119.300 -0.239 0.000 2.863 154 C HA 0.374 4.819 4.460 -0.024 0.000 0.284 154 C C 1.988 176.841 174.990 -0.228 0.000 1.426 154 C CA -0.125 58.754 59.018 -0.232 0.000 1.782 154 C CB -0.205 27.348 27.740 -0.311 0.000 2.554 154 C HN 0.658 nan 8.230 nan 0.000 0.566 155 E N 2.277 122.365 120.200 -0.187 0.000 2.114 155 E HA -0.219 4.117 4.350 -0.024 0.000 0.199 155 E C 2.257 178.811 176.600 -0.077 0.000 1.008 155 E CA 1.815 58.128 56.400 -0.145 0.000 0.810 155 E CB -0.164 29.483 29.700 -0.088 0.000 0.739 155 E HN 0.671 nan 8.360 nan 0.000 0.456 156 A N 0.765 123.557 122.820 -0.047 0.000 2.070 156 A HA -0.086 4.220 4.320 -0.024 0.000 0.220 156 A C 2.298 179.905 177.584 0.038 0.000 1.159 156 A CA 1.483 53.522 52.037 0.004 0.000 0.656 156 A CB -0.696 18.305 19.000 0.001 0.000 0.800 156 A HN 0.293 nan 8.150 nan 0.000 0.453 157 A N 1.029 123.852 122.820 0.005 0.000 2.024 157 A HA -0.208 4.097 4.320 -0.024 0.000 0.220 157 A C 2.181 179.909 177.584 0.240 0.000 1.164 157 A CA 1.618 53.713 52.037 0.097 0.000 0.643 157 A CB -0.583 18.369 19.000 -0.081 0.000 0.806 157 A HN 0.773 nan 8.150 nan 0.000 0.451 158 R N -0.294 120.305 120.500 0.165 0.000 2.120 158 R HA -0.177 4.149 4.340 -0.024 0.000 0.234 158 R C 0.948 177.487 176.300 0.398 0.000 1.123 158 R CA 1.809 58.133 56.100 0.373 0.000 0.975 158 R CB -0.797 29.718 30.300 0.359 0.000 0.866 158 R HN 0.290 nan 8.270 nan 0.000 0.446 159 D N 1.031 121.570 120.400 0.231 0.000 2.149 159 D HA -0.144 4.481 4.640 -0.024 0.000 0.198 159 D C 1.776 178.138 176.300 0.104 0.000 0.990 159 D CA 1.002 55.087 54.000 0.141 0.000 0.839 159 D CB -0.065 40.772 40.800 0.062 0.000 0.948 159 D HN 0.196 nan 8.370 nan 0.000 0.460 160 L N -0.880 120.431 121.223 0.147 0.000 2.068 160 L HA 0.022 4.347 4.340 -0.024 0.000 0.204 160 L C 1.939 178.835 176.870 0.043 0.000 1.076 160 L CA 1.271 56.135 54.840 0.040 0.000 0.753 160 L CB -0.390 41.674 42.059 0.008 0.000 0.910 160 L HN 0.162 nan 8.230 nan 0.000 0.439 161 W N -0.445 120.881 121.300 0.044 0.000 2.425 161 W HA -0.142 4.505 4.660 -0.022 0.000 0.277 161 W C 2.431 179.061 176.519 0.186 0.000 1.231 161 W CA 1.229 58.595 57.345 0.034 0.000 1.248 161 W CB 0.054 29.534 29.460 0.032 0.000 1.117 161 W HN 0.264 nan 8.180 nan 0.000 0.568 162 I N 0.855 121.709 120.570 0.472 0.000 2.439 162 I HA -0.309 3.847 4.170 -0.024 0.000 0.251 162 I C 1.906 178.102 176.117 0.132 0.000 1.139 162 I CA 1.198 62.637 61.300 0.231 0.000 1.438 162 I CB -0.244 37.842 38.000 0.144 0.000 1.085 162 I HN -0.151 nan 8.210 nan 0.000 0.427 163 N N 1.395 120.164 118.700 0.114 0.000 2.106 163 N HA -0.086 4.640 4.740 -0.024 0.000 0.188 163 N C -1.179 174.428 175.510 0.163 0.000 1.029 163 N CA 1.330 54.483 53.050 0.172 0.000 0.848 163 N CB -1.758 36.776 38.487 0.078 0.000 1.007 163 N HN 0.372 nan 8.380 nan 0.000 0.423 164 P HA 0.085 nan 4.420 nan 0.000 0.253 164 P C 0.480 177.522 177.300 -0.430 0.000 1.260 164 P CA 0.339 62.934 63.100 -0.842 0.000 0.800 164 P CB -0.127 30.594 31.700 -1.632 0.000 1.162 165 F N -0.381 119.499 119.950 -0.117 0.000 2.515 165 F HA 0.093 4.606 4.527 -0.022 0.000 0.267 165 F C 2.130 178.002 175.800 0.119 0.000 0.923 165 F CA 0.939 59.014 58.000 0.125 0.000 1.107 165 F CB -0.465 38.581 39.000 0.076 0.000 1.175 165 F HN -0.343 nan 8.300 nan 0.000 0.742 166 T N 0.919 115.505 114.554 0.054 0.000 2.708 166 T HA -0.111 4.224 4.350 -0.024 0.000 0.266 166 T C 2.054 176.673 174.700 -0.135 0.000 1.037 166 T CA 1.435 63.424 62.100 -0.186 0.000 1.146 166 T CB -0.804 67.861 68.868 -0.339 0.000 0.865 166 T HN 0.335 nan 8.240 nan 0.000 0.435 167 A N 0.991 123.844 122.820 0.054 0.000 1.940 167 A HA -0.016 4.289 4.320 -0.024 0.000 0.219 167 A C 1.637 179.253 177.584 0.054 0.000 1.176 167 A CA 1.240 53.344 52.037 0.112 0.000 0.631 167 A CB -0.887 18.254 19.000 0.235 0.000 0.814 167 A HN 0.478 nan 8.150 nan 0.000 0.446 168 F N -0.359 119.454 119.950 -0.229 0.000 2.804 168 F HA 0.320 4.833 4.527 -0.024 0.000 0.303 168 F C 1.851 176.974 175.800 -1.129 0.000 1.154 168 F CA 0.348 58.111 58.000 -0.395 0.000 1.401 168 F CB -0.366 38.523 39.000 -0.186 0.000 1.106 168 F HN 0.379 nan 8.300 nan 0.000 0.568 169 G N -1.270 106.890 108.800 -1.067 0.000 2.157 169 G HA2 -0.360 3.585 3.960 -0.024 0.000 0.239 169 G HA3 -0.360 3.585 3.960 -0.024 0.000 0.239 169 G C 0.683 175.107 174.900 -0.795 0.000 0.982 169 G CA 0.069 44.148 45.100 -1.702 0.000 0.650 169 G HN 0.382 nan 8.290 nan 0.000 0.527 170 Y N 0.976 120.927 120.300 -0.582 0.000 2.529 170 Y HA 0.404 4.940 4.550 -0.024 0.000 0.290 170 Y C 2.036 177.693 175.900 -0.405 0.000 1.177 170 Y CA 1.077 58.675 58.100 -0.836 0.000 1.305 170 Y CB 0.012 37.323 38.460 -1.914 0.000 1.047 170 Y HN 1.214 nan 8.280 nan 0.000 0.522 171 G N -0.555 108.174 108.800 -0.118 0.000 2.548 171 G HA2 -0.186 3.759 3.960 -0.024 0.000 0.208 171 G HA3 -0.186 3.759 3.960 -0.024 0.000 0.208 171 G C -1.407 173.519 174.900 0.044 0.000 1.308 171 G CA -0.900 44.276 45.100 0.128 0.000 0.924 171 G HN 0.319 nan 8.290 nan 0.000 0.540 172 H N -0.980 118.264 119.070 0.289 0.000 2.524 172 H HA 0.605 5.146 4.556 -0.025 0.000 0.353 172 H C 0.794 176.339 175.328 0.362 0.000 1.136 172 H CA -0.701 55.499 56.048 0.253 0.000 1.193 172 H CB 1.166 31.154 29.762 0.376 0.000 1.558 172 H HN 0.380 nan 8.280 nan 0.000 0.515 173 F N 0.405 120.577 119.950 0.372 0.000 2.451 173 F HA -0.158 4.355 4.527 -0.023 0.000 0.299 173 F C 1.568 177.527 175.800 0.266 0.000 1.101 173 F CA 0.734 58.909 58.000 0.291 0.000 1.436 173 F CB 0.095 39.278 39.000 0.306 0.000 1.074 173 F HN 0.702 nan 8.300 nan 0.000 0.553 174 D N 0.104 120.783 120.400 0.465 0.000 2.263 174 D HA -0.203 4.423 4.640 -0.024 0.000 0.208 174 D C 1.038 177.499 176.300 0.269 0.000 0.971 174 D CA 1.652 55.853 54.000 0.334 0.000 0.867 174 D CB -0.427 40.577 40.800 0.341 0.000 0.929 174 D HN 0.515 nan 8.370 nan 0.000 0.492 175 N N -1.054 117.818 118.700 0.286 0.000 2.249 175 N HA 0.020 4.745 4.740 -0.024 0.000 0.239 175 N C -0.423 175.246 175.510 0.265 0.000 1.185 175 N CA -0.322 52.857 53.050 0.216 0.000 0.825 175 N CB 0.466 39.022 38.487 0.115 0.000 1.372 175 N HN -0.044 nan 8.380 nan 0.000 0.472 176 V N 3.211 123.332 119.914 0.345 0.000 2.485 176 V HA 0.244 4.350 4.120 -0.024 0.000 0.287 176 V C -2.081 174.218 176.094 0.342 0.000 1.022 176 V CA -1.089 61.443 62.300 0.387 0.000 1.067 176 V CB 0.613 32.739 31.823 0.506 0.000 0.967 176 V HN 0.164 nan 8.190 nan 0.000 0.479 177 P HA 0.072 nan 4.420 nan 0.000 0.266 177 P C 0.612 177.914 177.300 0.004 0.000 1.195 177 P CA 0.152 63.335 63.100 0.138 0.000 0.768 177 P CB 0.719 32.440 31.700 0.035 0.000 0.838 178 A N 4.085 126.803 122.820 -0.169 0.000 1.948 178 A HA -0.248 4.057 4.320 -0.024 0.000 0.220 178 A C 2.152 179.470 177.584 -0.444 0.000 1.177 178 A CA 2.361 54.191 52.037 -0.345 0.000 0.636 178 A CB -1.676 16.875 19.000 -0.748 0.000 0.815 178 A HN 0.565 nan 8.150 nan 0.000 0.449 179 A N -1.337 121.202 122.820 -0.468 0.000 1.940 179 A HA -0.106 4.199 4.320 -0.024 0.000 0.219 179 A C 2.057 179.478 177.584 -0.271 0.000 1.176 179 A CA 1.729 53.509 52.037 -0.429 0.000 0.631 179 A CB -0.775 17.890 19.000 -0.558 0.000 0.814 179 A HN 0.615 nan 8.150 nan 0.000 0.446 180 Y N -0.303 120.025 120.300 0.047 0.000 2.163 180 Y HA -0.128 4.408 4.550 -0.024 0.000 0.288 180 Y C 2.629 178.419 175.900 -0.183 0.000 1.136 180 Y CA 1.200 59.427 58.100 0.211 0.000 1.147 180 Y CB -0.908 37.937 38.460 0.641 0.000 0.987 180 Y HN 0.079 nan 8.280 nan 0.000 0.509 181 V N 0.141 119.931 119.914 -0.206 0.000 2.287 181 V HA -0.289 3.816 4.120 -0.024 0.000 0.248 181 V C 2.153 177.942 176.094 -0.508 0.000 1.053 181 V CA 1.840 63.747 62.300 -0.655 0.000 1.027 181 V CB -0.803 30.129 31.823 -1.485 0.000 0.646 181 V HN 0.371 nan 8.190 nan 0.000 0.447 182 L N -0.979 120.007 121.223 -0.395 0.000 2.492 182 L HA -0.003 4.322 4.340 -0.024 0.000 0.223 182 L C 2.374 179.226 176.870 -0.029 0.000 1.132 182 L CA 0.862 55.619 54.840 -0.138 0.000 0.850 182 L CB -0.385 41.580 42.059 -0.158 0.000 0.966 182 L HN 0.268 nan 8.230 nan 0.000 0.454 183 K N -0.886 119.397 120.400 -0.195 0.000 2.167 183 K HA -0.143 4.162 4.320 -0.024 0.000 0.203 183 K C 1.918 178.368 176.600 -0.250 0.000 1.052 183 K CA 1.002 57.148 56.287 -0.234 0.000 0.956 183 K CB -0.027 32.317 32.500 -0.259 0.000 0.735 183 K HN 0.154 nan 8.250 nan 0.000 0.451 184 Y N 1.321 121.238 120.300 -0.638 0.000 2.170 184 Y HA 0.047 4.583 4.550 -0.023 0.000 0.280 184 Y C 0.695 176.407 175.900 -0.312 0.000 1.097 184 Y CA 0.812 58.520 58.100 -0.654 0.000 1.087 184 Y CB -0.425 37.221 38.460 -1.356 0.000 1.016 184 Y HN -0.192 nan 8.280 nan 0.000 0.485 185 L N 3.931 124.747 121.223 -0.679 0.000 2.480 185 L HA 0.157 4.482 4.340 -0.024 0.000 0.243 185 L C -0.389 176.448 176.870 -0.055 0.000 1.315 185 L CA -0.557 53.938 54.840 -0.574 0.000 1.231 185 L CB -1.014 40.595 42.059 -0.750 0.000 1.444 185 L HN 0.348 nan 8.230 nan 0.000 0.409 186 D N -0.684 119.719 120.400 0.005 0.000 2.371 186 D HA -0.128 4.497 4.640 -0.024 0.000 0.242 186 D C 1.039 177.486 176.300 0.244 0.000 1.218 186 D CA -0.364 53.791 54.000 0.258 0.000 0.945 186 D CB 0.688 41.569 40.800 0.135 0.000 1.137 186 D HN 0.109 nan 8.370 nan 0.000 0.464 187 F N 0.391 120.506 119.950 0.276 0.000 2.161 187 F HA -0.208 4.304 4.527 -0.024 0.000 0.300 187 F C 2.061 177.877 175.800 0.026 0.000 1.089 187 F CA 1.350 59.460 58.000 0.183 0.000 1.282 187 F CB -0.007 39.117 39.000 0.207 0.000 1.010 187 F HN 0.160 nan 8.300 nan 0.000 0.485 188 V N -0.734 119.270 119.914 0.149 0.000 2.427 188 V HA -0.282 3.824 4.120 -0.024 0.000 0.248 188 V C 2.229 178.258 176.094 -0.109 0.000 1.051 188 V CA 2.296 64.609 62.300 0.022 0.000 1.048 188 V CB -1.014 30.846 31.823 0.061 0.000 0.666 188 V HN 0.384 nan 8.190 nan 0.000 0.456 189 T N -0.246 114.246 114.554 -0.104 0.000 2.770 189 T HA -0.201 4.134 4.350 -0.024 0.000 0.263 189 T C 1.893 176.473 174.700 -0.201 0.000 1.039 189 T CA 1.899 63.929 62.100 -0.117 0.000 1.142 189 T CB -0.306 68.526 68.868 -0.060 0.000 0.868 189 T HN 0.333 nan 8.240 nan 0.000 0.435 190 M N 1.209 120.554 119.600 -0.425 0.000 2.082 190 M HA -0.092 4.374 4.480 -0.024 0.000 0.258 190 M C 1.961 177.938 176.300 -0.538 0.000 1.069 190 M CA 1.669 56.543 55.300 -0.711 0.000 1.102 190 M CB -0.532 31.283 32.600 -1.308 0.000 1.336 190 M HN 0.057 nan 8.290 nan 0.000 0.404 191 M N -0.761 118.516 119.600 -0.538 0.000 2.108 191 M HA -0.149 4.316 4.480 -0.024 0.000 0.261 191 M C 2.268 178.418 176.300 -0.250 0.000 1.066 191 M CA 1.705 56.766 55.300 -0.398 0.000 1.107 191 M CB -1.795 30.592 32.600 -0.355 0.000 1.356 191 M HN 0.311 nan 8.290 nan 0.000 0.406 192 S N 0.242 115.807 115.700 -0.225 0.000 2.368 192 S HA -0.100 4.356 4.470 -0.024 0.000 0.225 192 S C 1.805 176.236 174.600 -0.282 0.000 1.030 192 S CA 1.127 59.184 58.200 -0.239 0.000 0.999 192 S CB -0.464 62.569 63.200 -0.278 0.000 0.844 192 S HN 0.312 nan 8.310 nan 0.000 0.459 193 F N 1.841 121.610 119.950 -0.302 0.000 2.134 193 F HA -0.110 4.402 4.527 -0.024 0.000 0.299 193 F C 2.556 178.204 175.800 -0.254 0.000 1.097 193 F CA 0.966 58.797 58.000 -0.281 0.000 1.264 193 F CB -0.614 38.174 39.000 -0.353 0.000 1.001 193 F HN 0.179 nan 8.300 nan 0.000 0.479 194 A N -0.353 122.401 122.820 -0.110 0.000 1.902 194 A HA -0.258 4.048 4.320 -0.024 0.000 0.217 194 A C 2.155 179.669 177.584 -0.116 0.000 1.181 194 A CA 1.950 53.903 52.037 -0.140 0.000 0.623 194 A CB -0.720 18.156 19.000 -0.207 0.000 0.818 194 A HN 0.360 nan 8.150 nan 0.000 0.443 195 K N -1.282 119.039 120.400 -0.131 0.000 2.288 195 K HA 0.094 4.399 4.320 -0.024 0.000 0.201 195 K C 0.975 177.508 176.600 -0.112 0.000 1.048 195 K CA 0.886 57.106 56.287 -0.110 0.000 0.956 195 K CB -0.307 32.126 32.500 -0.112 0.000 0.746 195 K HN 0.780 nan 8.250 nan 0.000 0.461 196 G N 1.935 110.647 108.800 -0.146 0.000 2.160 196 G HA2 -0.232 3.713 3.960 -0.024 0.000 0.244 196 G HA3 -0.232 3.713 3.960 -0.024 0.000 0.244 196 G C -0.496 174.296 174.900 -0.180 0.000 1.022 196 G CA 0.385 45.390 45.100 -0.159 0.000 0.741 196 G HN 0.490 nan 8.290 nan 0.000 0.508 197 D N 0.471 120.741 120.400 -0.217 0.000 2.517 197 D HA 0.482 5.107 4.640 -0.024 0.000 0.220 197 D C 0.495 176.609 176.300 -0.310 0.000 1.158 197 D CA -0.000 53.881 54.000 -0.198 0.000 0.992 197 D CB -0.303 40.398 40.800 -0.165 0.000 1.058 197 D HN 0.380 nan 8.370 nan 0.000 0.516 198 L N 2.384 123.446 121.223 -0.269 0.000 2.385 198 L HA 0.463 4.788 4.340 -0.024 0.000 0.273 198 L C -0.493 176.289 176.870 -0.146 0.000 0.990 198 L CA -1.154 53.471 54.840 -0.358 0.000 0.821 198 L CB 1.676 43.498 42.059 -0.395 0.000 1.279 198 L HN 0.098 nan 8.230 nan 0.000 0.412 199 W N 2.073 123.133 121.300 -0.399 0.000 2.261 199 W HA 0.557 5.203 4.660 -0.023 0.000 0.323 199 W C 0.521 176.632 176.519 -0.679 0.000 1.243 199 W CA -0.811 56.186 57.345 -0.579 0.000 1.210 199 W CB 1.066 30.117 29.460 -0.681 0.000 1.149 199 W HN 0.452 nan 8.180 nan 0.000 0.562 200 T N -0.818 113.397 114.554 -0.564 0.000 2.865 200 T HA 0.673 5.008 4.350 -0.024 0.000 0.294 200 T C -1.277 173.063 174.700 -0.601 0.000 1.119 200 T CA -0.911 60.953 62.100 -0.394 0.000 1.007 200 T CB 2.157 70.977 68.868 -0.079 0.000 1.225 200 T HN 0.394 nan 8.240 nan 0.000 0.515 201 W N 0.325 121.676 121.300 0.086 0.000 2.683 201 W HA 0.569 5.214 4.660 -0.025 0.000 0.329 201 W C 0.949 177.524 176.519 0.093 0.000 1.037 201 W CA -1.046 56.340 57.345 0.069 0.000 1.232 201 W CB 2.015 31.509 29.460 0.056 0.000 1.390 201 W HN 1.065 nan 8.180 nan 0.000 0.465 202 A N 1.851 124.838 122.820 0.279 0.000 1.908 202 A HA -0.197 4.108 4.320 -0.024 0.000 0.218 202 A C 1.285 179.107 177.584 0.396 0.000 1.181 202 A CA 1.720 53.966 52.037 0.349 0.000 0.627 202 A CB -0.254 18.932 19.000 0.309 0.000 0.818 202 A HN 0.576 nan 8.150 nan 0.000 0.445 203 D N -0.548 120.034 120.400 0.303 0.000 2.336 203 D HA 0.369 4.995 4.640 -0.024 0.000 0.228 203 D C 0.836 177.240 176.300 0.173 0.000 1.120 203 D CA 1.097 55.232 54.000 0.226 0.000 0.839 203 D CB -0.127 40.775 40.800 0.171 0.000 0.932 203 D HN 0.631 nan 8.370 nan 0.000 0.509 204 G N 1.006 109.948 108.800 0.238 0.000 2.733 204 G HA2 -0.287 3.658 3.960 -0.024 0.000 0.686 204 G HA3 -0.287 3.658 3.960 -0.024 0.000 0.686 204 G C 1.105 176.036 174.900 0.052 0.000 1.373 204 G CA -0.081 45.122 45.100 0.172 0.000 0.838 204 G HN 0.091 nan 8.290 nan 0.000 0.588 205 T N -1.705 112.852 114.554 0.005 0.000 2.803 205 T HA -0.196 4.140 4.350 -0.024 0.000 0.269 205 T C 2.079 176.619 174.700 -0.266 0.000 1.052 205 T CA 2.153 64.060 62.100 -0.321 0.000 1.136 205 T CB -0.170 68.528 68.868 -0.282 0.000 0.864 205 T HN 0.855 nan 8.240 nan 0.000 0.467 206 Q N 1.041 120.772 119.800 -0.114 0.000 2.170 206 Q HA -0.043 4.282 4.340 -0.024 0.000 0.203 206 Q C 2.550 178.468 176.000 -0.136 0.000 0.976 206 Q CA 1.290 57.059 55.803 -0.057 0.000 0.858 206 Q CB -0.561 28.135 28.738 -0.071 0.000 0.907 206 Q HN 0.710 nan 8.270 nan 0.000 0.433 207 A N 1.625 124.306 122.820 -0.233 0.000 1.892 207 A HA -0.255 4.050 4.320 -0.024 0.000 0.218 207 A C 2.127 179.280 177.584 -0.719 0.000 1.188 207 A CA 2.095 53.878 52.037 -0.423 0.000 0.631 207 A CB -0.847 18.000 19.000 -0.256 0.000 0.822 207 A HN 0.712 nan 8.150 nan 0.000 0.447 208 M N -3.122 116.143 119.600 -0.559 0.000 2.319 208 M HA 0.061 4.527 4.480 -0.024 0.000 0.265 208 M C 1.614 177.589 176.300 -0.540 0.000 1.068 208 M CA 1.604 56.575 55.300 -0.549 0.000 1.118 208 M CB -0.617 31.584 32.600 -0.665 0.000 1.395 208 M HN 0.185 nan 8.290 nan 0.000 0.435 209 F N 1.687 121.481 119.950 -0.260 0.000 2.335 209 F HA 0.099 4.611 4.527 -0.025 0.000 0.296 209 F C 2.307 178.044 175.800 -0.106 0.000 1.091 209 F CA 0.946 58.855 58.000 -0.152 0.000 1.399 209 F CB -0.452 38.457 39.000 -0.152 0.000 1.067 209 F HN 0.210 nan 8.300 nan 0.000 0.520 210 E N -0.451 119.737 120.200 -0.020 0.000 2.051 210 E HA -0.224 4.112 4.350 -0.024 0.000 0.192 210 E C 1.841 178.469 176.600 0.047 0.000 0.991 210 E CA 1.785 58.173 56.400 -0.019 0.000 0.799 210 E CB -0.383 29.259 29.700 -0.097 0.000 0.748 210 E HN 0.611 nan 8.360 nan 0.000 0.449 211 H N -0.093 118.971 119.070 -0.010 0.000 2.389 211 H HA -0.084 4.458 4.556 -0.024 0.000 0.299 211 H C 2.196 177.511 175.328 -0.022 0.000 1.081 211 H CA 0.499 56.533 56.048 -0.023 0.000 1.345 211 H CB 0.084 29.816 29.762 -0.051 0.000 1.393 211 H HN 0.050 nan 8.280 nan 0.000 0.520 212 L N 1.616 122.879 121.223 0.068 0.000 2.012 212 L HA -0.224 4.101 4.340 -0.024 0.000 0.210 212 L C 2.006 178.921 176.870 0.075 0.000 1.073 212 L CA 1.803 56.667 54.840 0.039 0.000 0.748 212 L CB -0.784 41.286 42.059 0.020 0.000 0.891 212 L HN 0.176 nan 8.230 nan 0.000 0.431 213 N N -0.159 118.603 118.700 0.103 0.000 2.036 213 N HA -0.224 4.501 4.740 -0.024 0.000 0.195 213 N C 1.834 177.403 175.510 0.098 0.000 1.037 213 N CA 2.016 55.133 53.050 0.111 0.000 0.855 213 N CB -0.429 38.127 38.487 0.115 0.000 1.033 213 N HN 0.521 nan 8.380 nan 0.000 0.423 214 A N -0.693 122.183 122.820 0.094 0.000 1.940 214 A HA -0.182 4.123 4.320 -0.024 0.000 0.219 214 A C 2.287 179.901 177.584 0.049 0.000 1.176 214 A CA 2.551 54.632 52.037 0.072 0.000 0.631 214 A CB -1.555 17.493 19.000 0.079 0.000 0.814 214 A HN 0.647 nan 8.150 nan 0.000 0.446 215 T N -1.972 112.611 114.554 0.047 0.000 3.035 215 T HA 0.214 4.550 4.350 -0.024 0.000 0.268 215 T C 0.696 175.419 174.700 0.038 0.000 1.109 215 T CA 0.096 62.212 62.100 0.026 0.000 1.119 215 T CB -0.658 68.217 68.868 0.012 0.000 0.900 215 T HN 0.261 nan 8.240 nan 0.000 0.503 216 L N 1.789 123.053 121.223 0.070 0.000 2.456 216 L HA 0.213 4.539 4.340 -0.024 0.000 0.272 216 L C 1.976 178.894 176.870 0.080 0.000 1.189 216 L CA -0.126 54.791 54.840 0.128 0.000 0.846 216 L CB 0.513 42.700 42.059 0.213 0.000 1.111 216 L HN 0.234 nan 8.230 nan 0.000 0.475 217 E N 1.648 121.899 120.200 0.085 0.000 2.085 217 E HA -0.165 4.170 4.350 -0.024 0.000 0.194 217 E C 0.034 176.342 176.600 -0.488 0.000 0.994 217 E CA 1.120 57.413 56.400 -0.178 0.000 0.801 217 E CB 0.246 29.869 29.700 -0.129 0.000 0.743 217 E HN 0.512 nan 8.360 nan 0.000 0.453 218 H N 0.233 119.282 119.070 -0.035 0.000 2.675 218 H HA 0.301 4.842 4.556 -0.025 0.000 0.258 218 H C -2.419 172.957 175.328 0.079 0.000 1.271 218 H CA -2.185 53.793 56.048 -0.117 0.000 1.462 218 H CB 1.013 30.500 29.762 -0.457 0.000 1.467 218 H HN 0.119 nan 8.280 nan 0.000 0.501 219 P HA -0.043 nan 4.420 nan 0.000 0.269 219 P C 0.124 177.515 177.300 0.151 0.000 1.211 219 P CA -0.097 63.091 63.100 0.147 0.000 0.781 219 P CB 0.729 32.486 31.700 0.095 0.000 0.877 220 A N 2.199 125.103 122.820 0.141 0.000 2.540 220 A HA 0.026 4.332 4.320 -0.024 0.000 0.239 220 A C 0.420 178.068 177.584 0.108 0.000 1.061 220 A CA 0.044 52.157 52.037 0.127 0.000 0.758 220 A CB -0.317 18.746 19.000 0.104 0.000 0.991 220 A HN 0.446 nan 8.150 nan 0.000 0.502 221 E N 2.251 122.519 120.200 0.112 0.000 2.223 221 E HA 0.193 4.529 4.350 -0.024 0.000 0.282 221 E C 0.108 176.770 176.600 0.103 0.000 1.046 221 E CA 0.100 56.570 56.400 0.116 0.000 0.857 221 E CB 0.806 30.597 29.700 0.152 0.000 1.055 221 E HN 0.584 nan 8.360 nan 0.000 0.409 222 R N 1.833 122.385 120.500 0.087 0.000 2.700 222 R HA 0.319 4.644 4.340 -0.024 0.000 0.253 222 R C 0.484 176.815 176.300 0.051 0.000 1.091 222 R CA -0.917 55.217 56.100 0.056 0.000 1.104 222 R CB 0.625 30.957 30.300 0.053 0.000 1.202 222 R HN 0.476 nan 8.270 nan 0.000 0.532 223 N N -0.848 117.863 118.700 0.018 0.000 2.708 223 N HA -0.153 4.572 4.740 -0.024 0.000 0.249 223 N C -0.964 174.542 175.510 -0.007 0.000 1.097 223 N CA 0.675 53.729 53.050 0.007 0.000 0.710 223 N CB -1.142 37.360 38.487 0.025 0.000 1.032 223 N HN 0.186 nan 8.380 nan 0.000 0.551 224 V N 1.060 120.967 119.914 -0.012 0.000 2.353 224 V HA 0.110 4.215 4.120 -0.024 0.000 0.264 224 V C 0.506 176.526 176.094 -0.123 0.000 1.049 224 V CA -0.483 61.785 62.300 -0.053 0.000 0.896 224 V CB 1.624 33.462 31.823 0.024 0.000 1.025 224 V HN 0.040 nan 8.190 nan 0.000 0.475 225 D N 5.599 125.896 120.400 -0.172 0.000 2.500 225 D HA 0.266 4.891 4.640 -0.024 0.000 0.219 225 D C 0.135 176.286 176.300 -0.248 0.000 1.137 225 D CA -0.289 53.599 54.000 -0.187 0.000 0.946 225 D CB 0.379 41.090 40.800 -0.149 0.000 1.022 225 D HN 0.455 nan 8.370 nan 0.000 0.518 226 I N 2.875 123.283 120.570 -0.269 0.000 2.505 226 I HA 0.002 4.157 4.170 -0.024 0.000 0.287 226 I C 1.830 177.773 176.117 -0.290 0.000 1.104 226 I CA 0.101 61.237 61.300 -0.273 0.000 1.387 226 I CB 1.050 38.904 38.000 -0.243 0.000 1.404 226 I HN 0.353 nan 8.210 nan 0.000 0.528 227 T N 2.926 117.387 114.554 -0.156 0.000 3.015 227 T HA 0.202 4.537 4.350 -0.024 0.000 0.250 227 T C 0.713 175.426 174.700 0.022 0.000 1.057 227 T CA -0.149 61.895 62.100 -0.093 0.000 1.066 227 T CB 0.334 69.155 68.868 -0.078 0.000 0.959 227 T HN 0.564 nan 8.240 nan 0.000 0.488 228 R N -0.075 120.493 120.500 0.113 0.000 2.536 228 R HA 0.637 4.963 4.340 -0.024 0.000 0.269 228 R C -2.188 174.315 176.300 0.338 0.000 1.113 228 R CA -0.662 55.556 56.100 0.197 0.000 0.948 228 R CB 1.526 31.856 30.300 0.049 0.000 1.237 228 R HN 0.279 nan 8.270 nan 0.000 0.441 229 I N 3.445 124.184 120.570 0.282 0.000 2.447 229 I HA 0.379 4.535 4.170 -0.024 0.000 0.287 229 I C -0.409 175.819 176.117 0.185 0.000 1.023 229 I CA -0.714 60.750 61.300 0.273 0.000 1.083 229 I CB 2.348 40.537 38.000 0.314 0.000 1.245 229 I HN 0.686 nan 8.210 nan 0.000 0.434 230 T N 2.317 117.007 114.554 0.226 0.000 2.893 230 T HA 0.633 4.968 4.350 -0.024 0.000 0.291 230 T C -0.294 174.503 174.700 0.162 0.000 1.028 230 T CA -0.990 61.206 62.100 0.160 0.000 0.995 230 T CB 2.075 71.036 68.868 0.155 0.000 1.051 230 T HN 0.562 nan 8.240 nan 0.000 0.470 231 R N 1.656 122.225 120.500 0.115 0.000 2.629 231 R HA 0.385 4.710 4.340 -0.024 0.000 0.277 231 R C -0.929 175.412 176.300 0.068 0.000 1.637 231 R CA -0.494 55.665 56.100 0.098 0.000 1.663 231 R CB 0.797 31.152 30.300 0.091 0.000 1.228 231 R HN 0.693 nan 8.270 nan 0.000 0.632 232 E N 0.182 120.427 120.200 0.076 0.000 2.264 232 E HA 0.302 4.637 4.350 -0.024 0.000 0.260 232 E C -0.252 176.380 176.600 0.053 0.000 0.961 232 E CA -0.904 55.529 56.400 0.055 0.000 0.834 232 E CB 0.991 30.723 29.700 0.054 0.000 1.230 232 E HN 0.134 nan 8.360 nan 0.000 0.412 233 D N 0.158 120.580 120.400 0.037 0.000 3.039 233 D HA -0.221 4.405 4.640 -0.024 0.000 0.222 233 D C 0.703 177.020 176.300 0.029 0.000 1.179 233 D CA 1.485 55.505 54.000 0.033 0.000 0.880 233 D CB -1.321 39.505 40.800 0.043 0.000 1.115 233 D HN 0.945 nan 8.370 nan 0.000 0.416 234 G N -0.864 107.950 108.800 0.024 0.000 2.136 234 G HA2 -0.315 3.630 3.960 -0.024 0.000 0.242 234 G HA3 -0.315 3.630 3.960 -0.024 0.000 0.242 234 G C 0.205 175.120 174.900 0.025 0.000 0.989 234 G CA 0.785 45.895 45.100 0.016 0.000 0.682 234 G HN 0.369 nan 8.290 nan 0.000 0.522 235 K N -0.753 119.671 120.400 0.040 0.000 2.395 235 K HA 0.777 5.082 4.320 -0.024 0.000 0.245 235 K C -0.454 176.185 176.600 0.065 0.000 1.017 235 K CA -0.912 55.403 56.287 0.046 0.000 0.852 235 K CB 2.327 34.855 32.500 0.046 0.000 1.311 235 K HN 0.211 nan 8.250 nan 0.000 0.452 236 V N 1.448 121.398 119.914 0.061 0.000 2.334 236 V HA 0.215 4.320 4.120 -0.024 0.000 0.281 236 V C -0.690 175.450 176.094 0.076 0.000 1.016 236 V CA -0.710 61.645 62.300 0.091 0.000 0.832 236 V CB 0.787 32.667 31.823 0.094 0.000 0.999 236 V HN 0.637 nan 8.190 nan 0.000 0.439 237 H N 4.389 123.493 119.070 0.056 0.000 2.519 237 H HA 0.646 5.188 4.556 -0.025 0.000 0.316 237 H C -0.824 174.457 175.328 -0.078 0.000 1.065 237 H CA -0.603 55.431 56.048 -0.023 0.000 1.264 237 H CB 1.187 30.933 29.762 -0.027 0.000 1.413 237 H HN 0.547 nan 8.280 nan 0.000 0.465 238 I N 5.063 125.686 120.570 0.088 0.000 2.377 238 I HA 0.160 4.315 4.170 -0.024 0.000 0.293 238 I C -0.339 175.737 176.117 -0.067 0.000 0.987 238 I CA -0.376 60.983 61.300 0.098 0.000 1.185 238 I CB 1.201 39.327 38.000 0.210 0.000 1.341 238 I HN 0.626 nan 8.210 nan 0.000 0.455 239 H N 4.218 123.361 119.070 0.121 0.000 2.505 239 H HA 0.556 5.097 4.556 -0.025 0.000 0.338 239 H C -0.084 175.120 175.328 -0.207 0.000 1.057 239 H CA -0.516 55.530 56.048 -0.003 0.000 1.202 239 H CB 1.818 31.580 29.762 -0.000 0.000 1.466 239 H HN 0.666 nan 8.280 nan 0.000 0.499 240 T N -1.443 112.905 114.554 -0.343 0.000 2.804 240 T HA 0.147 4.482 4.350 -0.024 0.000 0.272 240 T C 1.458 175.964 174.700 -0.323 0.000 0.986 240 T CA -0.133 61.668 62.100 -0.498 0.000 0.999 240 T CB 0.997 69.231 68.868 -1.057 0.000 1.307 240 T HN 0.491 nan 8.240 nan 0.000 0.586 241 T N -1.357 113.017 114.554 -0.300 0.000 2.904 241 T HA 0.014 4.349 4.350 -0.024 0.000 0.267 241 T C 0.958 175.576 174.700 -0.136 0.000 1.059 241 T CA 1.052 63.049 62.100 -0.171 0.000 1.137 241 T CB -0.410 68.380 68.868 -0.130 0.000 0.879 241 T HN 0.607 nan 8.240 nan 0.000 0.467 242 D N 0.046 120.316 120.400 -0.216 0.000 2.355 242 D HA 0.157 4.782 4.640 -0.024 0.000 0.206 242 D C 0.693 177.065 176.300 0.120 0.000 1.010 242 D CA 0.270 54.249 54.000 -0.035 0.000 0.875 242 D CB 0.383 41.229 40.800 0.077 0.000 0.966 242 D HN 0.698 nan 8.370 nan 0.000 0.512 243 W N 1.264 122.592 121.300 0.046 0.000 2.982 243 W HA 0.367 5.012 4.660 -0.025 0.000 0.344 243 W C -2.085 174.481 176.519 0.079 0.000 1.215 243 W CA -0.947 56.432 57.345 0.056 0.000 1.182 243 W CB 0.238 29.719 29.460 0.036 0.000 1.437 243 W HN -0.223 nan 8.180 nan 0.000 0.570 244 D N 0.572 121.286 120.400 0.523 0.000 2.787 244 D HA 0.715 5.341 4.640 -0.024 0.000 0.246 244 D C -0.872 175.736 176.300 0.513 0.000 1.150 244 D CA -0.581 53.689 54.000 0.450 0.000 0.864 244 D CB 2.495 43.485 40.800 0.317 0.000 1.481 244 D HN 0.411 nan 8.370 nan 0.000 0.509 245 R N 0.620 121.345 120.500 0.374 0.000 2.774 245 R HA 0.482 4.808 4.340 -0.024 0.000 0.272 245 R C -1.109 174.908 176.300 -0.473 0.000 1.000 245 R CA -1.033 55.041 56.100 -0.044 0.000 0.906 245 R CB 2.448 32.692 30.300 -0.092 0.000 1.227 245 R HN 0.595 nan 8.270 nan 0.000 0.468 246 E N 1.042 120.932 120.200 -0.517 0.000 2.175 246 E HA 0.400 4.736 4.350 -0.024 0.000 0.278 246 E C -1.067 175.423 176.600 -0.183 0.000 0.969 246 E CA -0.313 55.810 56.400 -0.462 0.000 0.796 246 E CB 1.447 30.925 29.700 -0.370 0.000 1.104 246 E HN 0.477 nan 8.360 nan 0.000 0.395 247 S N 2.715 118.359 115.700 -0.094 0.000 2.709 247 S HA 0.261 4.716 4.470 -0.024 0.000 0.302 247 S C -0.147 174.461 174.600 0.015 0.000 1.127 247 S CA -0.844 57.344 58.200 -0.019 0.000 0.905 247 S CB 1.440 64.656 63.200 0.026 0.000 1.151 247 S HN 0.589 nan 8.310 nan 0.000 0.510 248 D N 0.145 120.572 120.400 0.046 0.000 2.262 248 D HA 0.168 4.793 4.640 -0.024 0.000 0.212 248 D C 0.071 176.421 176.300 0.084 0.000 0.964 248 D CA 1.056 55.093 54.000 0.061 0.000 0.875 248 D CB 0.417 41.263 40.800 0.076 0.000 0.996 248 D HN 0.186 nan 8.370 nan 0.000 0.497 249 V N 1.424 121.409 119.914 0.118 0.000 2.789 249 V HA 0.360 4.465 4.120 -0.024 0.000 0.311 249 V C -0.900 175.294 176.094 0.166 0.000 1.073 249 V CA -0.957 61.444 62.300 0.168 0.000 0.921 249 V CB 2.894 34.868 31.823 0.251 0.000 1.009 249 V HN -0.087 nan 8.190 nan 0.000 0.426 250 L N 4.650 125.969 121.223 0.160 0.000 2.341 250 L HA 0.803 5.128 4.340 -0.024 0.000 0.278 250 L C -0.779 176.175 176.870 0.140 0.000 1.005 250 L CA -0.134 54.780 54.840 0.124 0.000 0.818 250 L CB 1.884 43.989 42.059 0.077 0.000 1.259 250 L HN 0.472 nan 8.230 nan 0.000 0.418 251 V N 6.508 126.490 119.914 0.112 0.000 2.443 251 V HA 0.422 4.527 4.120 -0.024 0.000 0.293 251 V C -0.270 175.841 176.094 0.028 0.000 1.021 251 V CA -0.542 61.815 62.300 0.095 0.000 0.848 251 V CB 1.549 33.420 31.823 0.080 0.000 0.998 251 V HN 0.568 nan 8.190 nan 0.000 0.424 252 L N 4.839 126.044 121.223 -0.030 0.000 2.257 252 L HA 0.475 4.801 4.340 -0.024 0.000 0.290 252 L C 1.032 177.900 176.870 -0.003 0.000 1.044 252 L CA -0.119 54.681 54.840 -0.067 0.000 0.810 252 L CB 1.661 43.585 42.059 -0.226 0.000 1.193 252 L HN 0.821 nan 8.230 nan 0.000 0.425 253 T N -0.719 113.843 114.554 0.013 0.000 3.182 253 T HA 0.287 4.622 4.350 -0.024 0.000 0.277 253 T C 0.122 174.828 174.700 0.010 0.000 1.013 253 T CA -0.347 61.767 62.100 0.024 0.000 0.900 253 T CB -0.078 68.812 68.868 0.036 0.000 1.098 253 T HN 0.273 nan 8.240 nan 0.000 0.543 254 V N -2.271 117.642 119.914 -0.003 0.000 2.994 254 V HA 0.758 4.864 4.120 -0.024 0.000 0.318 254 V C -2.945 173.125 176.094 -0.039 0.000 1.085 254 V CA -3.346 58.952 62.300 -0.004 0.000 0.998 254 V CB 0.812 32.667 31.823 0.053 0.000 1.063 254 V HN -0.106 nan 8.190 nan 0.000 0.447 255 P HA 0.179 nan 4.420 nan 0.000 0.260 255 P C 0.644 177.907 177.300 -0.061 0.000 1.185 255 P CA 0.380 63.390 63.100 -0.150 0.000 0.763 255 P CB 0.272 31.653 31.700 -0.532 0.000 0.776 256 L N 2.920 124.074 121.223 -0.114 0.000 2.270 256 L HA -0.091 4.235 4.340 -0.024 0.000 0.210 256 L C 2.351 179.223 176.870 0.002 0.000 1.104 256 L CA 0.909 55.600 54.840 -0.249 0.000 0.804 256 L CB -0.551 41.000 42.059 -0.845 0.000 0.937 256 L HN 0.442 nan 8.230 nan 0.000 0.450 257 E N 1.308 121.551 120.200 0.073 0.000 2.150 257 E HA -0.223 4.112 4.350 -0.024 0.000 0.193 257 E C 1.599 178.272 176.600 0.122 0.000 0.985 257 E CA 1.171 57.674 56.400 0.173 0.000 0.814 257 E CB -0.148 29.650 29.700 0.163 0.000 0.752 257 E HN 0.457 nan 8.360 nan 0.000 0.466 258 K N -0.067 120.378 120.400 0.075 0.000 2.167 258 K HA -0.035 4.270 4.320 -0.024 0.000 0.203 258 K C 2.076 178.724 176.600 0.080 0.000 1.052 258 K CA 0.947 57.283 56.287 0.082 0.000 0.956 258 K CB -0.374 32.151 32.500 0.041 0.000 0.735 258 K HN 0.113 nan 8.250 nan 0.000 0.451 259 F N 2.480 122.336 119.950 -0.156 0.000 2.202 259 F HA -0.160 4.352 4.527 -0.024 0.000 0.301 259 F C 1.689 177.178 175.800 -0.519 0.000 1.082 259 F CA 1.086 58.732 58.000 -0.591 0.000 1.313 259 F CB -0.216 38.631 39.000 -0.256 0.000 1.024 259 F HN -0.117 nan 8.300 nan 0.000 0.495 260 L N 0.032 121.143 121.223 -0.187 0.000 2.079 260 L HA -0.254 4.072 4.340 -0.024 0.000 0.210 260 L C 1.779 178.491 176.870 -0.264 0.000 1.081 260 L CA 1.525 56.252 54.840 -0.188 0.000 0.752 260 L CB -0.835 41.243 42.059 0.032 0.000 0.896 260 L HN 0.082 nan 8.230 nan 0.000 0.433 261 D N -1.027 119.262 120.400 -0.186 0.000 2.347 261 D HA -0.118 4.508 4.640 -0.024 0.000 0.215 261 D C 0.867 177.156 176.300 -0.019 0.000 0.976 261 D CA 0.889 54.854 54.000 -0.058 0.000 0.884 261 D CB 0.169 41.001 40.800 0.053 0.000 0.915 261 D HN 0.618 nan 8.370 nan 0.000 0.526 262 Y N -1.303 118.898 120.300 -0.166 0.000 2.738 262 Y HA 0.432 4.967 4.550 -0.024 0.000 0.249 262 Y C -0.058 175.703 175.900 -0.232 0.000 1.153 262 Y CA -0.987 57.022 58.100 -0.153 0.000 1.165 262 Y CB -0.195 38.212 38.460 -0.088 0.000 1.235 262 Y HN -0.180 nan 8.280 nan 0.000 0.559 263 S N -0.781 114.618 115.700 -0.502 0.000 2.632 263 S HA 0.343 4.798 4.470 -0.024 0.000 0.289 263 S C -0.614 173.819 174.600 -0.278 0.000 1.115 263 S CA -0.602 57.292 58.200 -0.511 0.000 0.889 263 S CB 1.452 63.892 63.200 -1.266 0.000 1.116 263 S HN 0.278 nan 8.310 nan 0.000 0.486 264 D N 0.838 121.148 120.400 -0.150 0.000 3.032 264 D HA 0.346 4.972 4.640 -0.024 0.000 0.241 264 D C 0.610 176.869 176.300 -0.069 0.000 1.196 264 D CA -0.373 53.580 54.000 -0.078 0.000 0.927 264 D CB -0.750 40.039 40.800 -0.018 0.000 1.129 264 D HN 0.785 nan 8.370 nan 0.000 0.458 265 A N 1.774 124.521 122.820 -0.122 0.000 2.565 265 A HA 0.253 4.559 4.320 -0.024 0.000 0.237 265 A C 0.522 178.080 177.584 -0.043 0.000 1.053 265 A CA -0.238 51.767 52.037 -0.053 0.000 0.755 265 A CB 0.103 19.060 19.000 -0.071 0.000 0.980 265 A HN 0.573 nan 8.150 nan 0.000 0.506 266 D N 1.279 121.659 120.400 -0.034 0.000 2.433 266 D HA 0.152 4.777 4.640 -0.024 0.000 0.255 266 D C 0.335 176.582 176.300 -0.089 0.000 1.226 266 D CA -0.402 53.563 54.000 -0.057 0.000 1.015 266 D CB 0.298 41.068 40.800 -0.051 0.000 1.091 266 D HN 0.374 nan 8.370 nan 0.000 0.527 267 D N -0.713 119.640 120.400 -0.078 0.000 2.158 267 D HA -0.150 4.476 4.640 -0.024 0.000 0.197 267 D C 1.159 177.404 176.300 -0.091 0.000 0.995 267 D CA 1.176 55.133 54.000 -0.072 0.000 0.846 267 D CB -0.073 40.695 40.800 -0.054 0.000 0.941 267 D HN 0.416 nan 8.370 nan 0.000 0.456 268 D N 0.346 120.665 120.400 -0.134 0.000 2.162 268 D HA -0.062 4.564 4.640 -0.024 0.000 0.203 268 D C 1.993 178.082 176.300 -0.351 0.000 0.967 268 D CA 0.521 54.416 54.000 -0.175 0.000 0.840 268 D CB -0.094 40.540 40.800 -0.277 0.000 0.972 268 D HN 0.369 nan 8.370 nan 0.000 0.482 269 E N 0.669 120.581 120.200 -0.480 0.000 2.031 269 E HA -0.131 4.205 4.350 -0.024 0.000 0.193 269 E C 2.243 178.531 176.600 -0.520 0.000 0.994 269 E CA 0.674 56.540 56.400 -0.890 0.000 0.800 269 E CB 0.064 29.505 29.700 -0.432 0.000 0.752 269 E HN 0.131 nan 8.360 nan 0.000 0.447 270 R N 0.783 121.163 120.500 -0.200 0.000 2.097 270 R HA -0.212 4.113 4.340 -0.024 0.000 0.236 270 R C 2.478 178.739 176.300 -0.064 0.000 1.135 270 R CA 1.827 57.882 56.100 -0.074 0.000 0.934 270 R CB -0.264 30.003 30.300 -0.055 0.000 0.846 270 R HN 0.218 nan 8.270 nan 0.000 0.431 271 E N -0.640 119.506 120.200 -0.089 0.000 2.058 271 E HA -0.234 4.102 4.350 -0.024 0.000 0.194 271 E C 1.627 178.105 176.600 -0.202 0.000 0.997 271 E CA 1.551 57.878 56.400 -0.122 0.000 0.801 271 E CB 0.004 29.642 29.700 -0.102 0.000 0.746 271 E HN 0.375 nan 8.360 nan 0.000 0.450 272 Y N -1.279 118.898 120.300 -0.205 0.000 2.301 272 Y HA -0.045 4.490 4.550 -0.025 0.000 0.295 272 Y C 1.968 178.055 175.900 0.311 0.000 1.119 272 Y CA 0.583 58.606 58.100 -0.128 0.000 1.162 272 Y CB -0.097 37.992 38.460 -0.620 0.000 1.046 272 Y HN 0.093 nan 8.280 nan 0.000 0.538 273 F N -0.608 119.462 119.950 0.201 0.000 2.293 273 F HA -0.123 4.390 4.527 -0.025 0.000 0.300 273 F C 2.347 178.247 175.800 0.167 0.000 1.086 273 F CA 0.693 58.833 58.000 0.234 0.000 1.375 273 F CB -1.439 37.650 39.000 0.148 0.000 1.045 273 F HN -0.111 nan 8.300 nan 0.000 0.516 274 S N -0.240 115.618 115.700 0.263 0.000 2.474 274 S HA -0.139 4.316 4.470 -0.024 0.000 0.235 274 S C 1.763 176.429 174.600 0.109 0.000 0.997 274 S CA 0.810 59.096 58.200 0.142 0.000 0.949 274 S CB -0.282 62.956 63.200 0.062 0.000 0.766 274 S HN 0.422 nan 8.310 nan 0.000 0.517 275 K N 0.600 121.092 120.400 0.154 0.000 2.400 275 K HA 0.204 4.509 4.320 -0.024 0.000 0.194 275 K C 0.132 176.703 176.600 -0.048 0.000 1.033 275 K CA 0.148 56.477 56.287 0.069 0.000 1.021 275 K CB 0.040 32.623 32.500 0.139 0.000 0.808 275 K HN 0.348 nan 8.250 nan 0.000 0.505 276 I N 3.306 123.871 120.570 -0.008 0.000 2.683 276 I HA -0.017 4.138 4.170 -0.024 0.000 0.286 276 I C 0.380 176.404 176.117 -0.155 0.000 1.175 276 I CA 0.060 61.263 61.300 -0.161 0.000 1.429 276 I CB 0.171 38.148 38.000 -0.039 0.000 1.371 276 I HN 0.073 nan 8.210 nan 0.000 0.569 277 I N 4.528 124.886 120.570 -0.353 0.000 2.603 277 I HA 0.590 4.745 4.170 -0.024 0.000 0.300 277 I C -0.411 175.449 176.117 -0.428 0.000 1.017 277 I CA -0.657 60.431 61.300 -0.355 0.000 1.098 277 I CB 2.031 39.766 38.000 -0.443 0.000 1.279 277 I HN 0.585 nan 8.210 nan 0.000 0.437 278 H N 2.359 121.230 119.070 -0.331 0.000 2.907 278 H HA 0.528 5.069 4.556 -0.024 0.000 0.361 278 H C -1.569 173.693 175.328 -0.110 0.000 1.194 278 H CA -1.026 54.817 56.048 -0.342 0.000 1.152 278 H CB 1.677 31.059 29.762 -0.634 0.000 1.867 278 H HN 0.597 nan 8.280 nan 0.000 0.561 279 Q N 1.312 121.127 119.800 0.024 0.000 2.241 279 Q HA 0.232 4.557 4.340 -0.024 0.000 0.254 279 Q C -0.508 175.619 176.000 0.211 0.000 0.917 279 Q CA -0.609 55.269 55.803 0.125 0.000 0.919 279 Q CB 2.187 31.100 28.738 0.292 0.000 1.237 279 Q HN 0.607 nan 8.270 nan 0.000 0.434 280 Q N 2.179 122.066 119.800 0.146 0.000 2.503 280 Q HA 0.197 4.522 4.340 -0.024 0.000 0.227 280 Q C -1.132 175.013 176.000 0.241 0.000 1.109 280 Q CA -0.268 55.658 55.803 0.206 0.000 0.922 280 Q CB 0.444 29.256 28.738 0.123 0.000 1.249 280 Q HN 0.352 nan 8.270 nan 0.000 0.530 281 Y N 2.947 123.300 120.300 0.088 0.000 2.342 281 Y HA 0.392 4.928 4.550 -0.024 0.000 0.338 281 Y C -0.795 175.129 175.900 0.039 0.000 0.965 281 Y CA -1.371 56.710 58.100 -0.031 0.000 1.159 281 Y CB 0.946 39.179 38.460 -0.378 0.000 1.157 281 Y HN 0.517 nan 8.280 nan 0.000 0.486 282 M N 6.900 126.465 119.600 -0.057 0.000 2.205 282 M HA 0.633 5.099 4.480 -0.024 0.000 0.344 282 M C -1.835 174.274 176.300 -0.317 0.000 1.085 282 M CA -0.637 54.564 55.300 -0.164 0.000 1.001 282 M CB 0.716 33.259 32.600 -0.094 0.000 1.626 282 M HN 0.380 nan 8.290 nan 0.000 0.442 283 V N 4.134 123.854 119.914 -0.324 0.000 2.513 283 V HA 0.491 4.597 4.120 -0.024 0.000 0.299 283 V C -1.151 174.768 176.094 -0.293 0.000 1.035 283 V CA -0.612 61.439 62.300 -0.415 0.000 0.889 283 V CB 2.038 33.697 31.823 -0.274 0.000 0.988 283 V HN 0.814 nan 8.190 nan 0.000 0.440 284 D N 2.796 123.011 120.400 -0.308 0.000 2.502 284 D HA 0.661 5.286 4.640 -0.024 0.000 0.249 284 D C -0.280 175.897 176.300 -0.206 0.000 1.092 284 D CA -0.100 53.774 54.000 -0.210 0.000 0.839 284 D CB 1.853 42.548 40.800 -0.174 0.000 1.264 284 D HN 0.828 nan 8.370 nan 0.000 0.511 285 A N 1.974 124.693 122.820 -0.168 0.000 2.269 285 A HA 0.533 4.839 4.320 -0.024 0.000 0.302 285 A C -0.444 176.986 177.584 -0.257 0.000 1.266 285 A CA -0.465 51.439 52.037 -0.222 0.000 0.894 285 A CB 0.149 18.982 19.000 -0.278 0.000 1.147 285 A HN 0.723 nan 8.150 nan 0.000 0.537 286 C N 3.049 122.210 119.300 -0.231 0.000 2.417 286 C HA 0.564 5.009 4.460 -0.024 0.000 0.324 286 C C 0.187 175.074 174.990 -0.171 0.000 1.240 286 C CA -0.702 58.207 59.018 -0.180 0.000 1.632 286 C CB 0.544 28.210 27.740 -0.123 0.000 2.241 286 C HN 0.787 nan 8.230 nan 0.000 0.499 287 L N 3.794 124.926 121.223 -0.152 0.000 2.305 287 L HA 0.629 4.955 4.340 -0.024 0.000 0.281 287 L C 0.143 177.012 176.870 -0.002 0.000 1.085 287 L CA -0.127 54.673 54.840 -0.067 0.000 0.813 287 L CB 0.695 42.714 42.059 -0.067 0.000 1.157 287 L HN 0.623 nan 8.230 nan 0.000 0.436 288 V N 0.763 120.722 119.914 0.074 0.000 2.715 288 V HA 0.582 4.687 4.120 -0.024 0.000 0.310 288 V C -0.410 175.760 176.094 0.126 0.000 1.054 288 V CA -1.050 61.303 62.300 0.088 0.000 0.928 288 V CB 1.686 33.563 31.823 0.089 0.000 1.007 288 V HN 0.792 nan 8.190 nan 0.000 0.437 289 K N 1.303 121.761 120.400 0.098 0.000 2.118 289 K HA 0.688 4.994 4.320 -0.024 0.000 0.267 289 K C -0.669 176.008 176.600 0.129 0.000 0.991 289 K CA -0.533 55.818 56.287 0.106 0.000 0.916 289 K CB 0.903 33.447 32.500 0.072 0.000 1.041 289 K HN 0.645 nan 8.250 nan 0.000 0.455 290 E N 0.479 120.764 120.200 0.141 0.000 3.117 290 E HA -0.228 4.107 4.350 -0.024 0.000 0.156 290 E C -1.599 175.175 176.600 0.291 0.000 1.699 290 E CA 0.505 57.014 56.400 0.181 0.000 0.728 290 E CB -1.595 28.179 29.700 0.123 0.000 1.091 290 E HN 0.534 nan 8.360 nan 0.000 0.369 291 Y N 2.661 123.013 120.300 0.087 0.000 2.544 291 Y HA 0.243 4.779 4.550 -0.024 0.000 0.330 291 Y C -1.635 174.276 175.900 0.019 0.000 1.136 291 Y CA -2.047 56.081 58.100 0.047 0.000 1.417 291 Y CB 0.520 38.998 38.460 0.030 0.000 1.229 291 Y HN 0.216 nan 8.280 nan 0.000 0.532 292 P HA 0.022 nan 4.420 nan 0.000 0.269 292 P C 0.178 177.102 177.300 -0.627 0.000 1.215 292 P CA 0.132 62.880 63.100 -0.586 0.000 0.780 292 P CB 0.630 31.854 31.700 -0.795 0.000 0.898 293 T N -1.326 112.933 114.554 -0.491 0.000 3.069 293 T HA 0.445 4.781 4.350 -0.024 0.000 0.252 293 T C 0.651 174.927 174.700 -0.708 0.000 1.053 293 T CA -0.061 61.745 62.100 -0.488 0.000 0.964 293 T CB -0.244 68.548 68.868 -0.126 0.000 1.005 293 T HN 0.435 nan 8.240 nan 0.000 0.532 294 I N -0.075 120.013 120.570 -0.804 0.000 2.897 294 I HA 0.384 4.540 4.170 -0.024 0.000 0.299 294 I C -1.248 174.720 176.117 -0.248 0.000 1.527 294 I CA -0.724 60.338 61.300 -0.397 0.000 0.979 294 I CB 2.123 40.014 38.000 -0.183 0.000 1.360 294 I HN -0.047 nan 8.210 nan 0.000 0.495 295 S N 2.057 117.704 115.700 -0.089 0.000 2.593 295 S HA 0.663 5.118 4.470 -0.024 0.000 0.269 295 S C -0.109 174.239 174.600 -0.420 0.000 1.334 295 S CA -0.043 58.068 58.200 -0.148 0.000 1.015 295 S CB 1.259 64.455 63.200 -0.006 0.000 0.912 295 S HN 0.765 nan 8.310 nan 0.000 0.541 296 G N 0.572 108.774 108.800 -0.997 0.000 2.662 296 G HA2 0.615 4.560 3.960 -0.024 0.000 0.302 296 G HA3 0.615 4.560 3.960 -0.024 0.000 0.302 296 G C -1.794 172.615 174.900 -0.819 0.000 1.389 296 G CA -0.504 44.038 45.100 -0.930 0.000 0.998 296 G HN 0.579 nan 8.290 nan 0.000 0.502 297 Y N 0.314 120.226 120.300 -0.647 0.000 2.457 297 Y HA 0.536 5.072 4.550 -0.024 0.000 0.333 297 Y C 0.197 175.989 175.900 -0.179 0.000 1.119 297 Y CA -0.803 57.062 58.100 -0.392 0.000 1.143 297 Y CB 2.938 41.133 38.460 -0.442 0.000 1.230 297 Y HN 0.300 nan 8.280 nan 0.000 0.469 298 V N 3.634 123.624 119.914 0.126 0.000 2.467 298 V HA 0.162 4.268 4.120 -0.024 0.000 0.260 298 V C -2.309 173.929 176.094 0.242 0.000 0.963 298 V CA -1.407 60.986 62.300 0.155 0.000 0.856 298 V CB 0.877 32.753 31.823 0.088 0.000 1.087 298 V HN 0.636 nan 8.190 nan 0.000 0.467 299 P HA -0.144 nan 4.420 nan 0.000 0.216 299 P C 1.233 178.663 177.300 0.217 0.000 1.153 299 P CA 1.385 64.639 63.100 0.257 0.000 0.858 299 P CB 0.353 32.203 31.700 0.249 0.000 0.789 300 D N -0.997 119.540 120.400 0.227 0.000 2.149 300 D HA -0.165 4.461 4.640 -0.024 0.000 0.194 300 D C 1.282 177.675 176.300 0.156 0.000 1.001 300 D CA 1.194 55.306 54.000 0.187 0.000 0.849 300 D CB -0.795 40.126 40.800 0.201 0.000 0.939 300 D HN 0.157 nan 8.370 nan 0.000 0.449 301 N N -0.650 118.158 118.700 0.181 0.000 2.336 301 N HA 0.107 4.832 4.740 -0.024 0.000 0.189 301 N C 1.186 176.820 175.510 0.207 0.000 1.113 301 N CA 0.065 53.227 53.050 0.187 0.000 0.858 301 N CB 0.103 38.739 38.487 0.249 0.000 0.970 301 N HN 0.296 nan 8.380 nan 0.000 0.471 302 M N -0.416 119.301 119.600 0.194 0.000 2.495 302 M HA 0.132 4.597 4.480 -0.024 0.000 0.237 302 M C 0.173 176.629 176.300 0.260 0.000 1.131 302 M CA 0.098 55.510 55.300 0.188 0.000 1.032 302 M CB 0.473 33.147 32.600 0.123 0.000 1.513 302 M HN -0.145 nan 8.290 nan 0.000 0.488 303 R N 1.112 121.739 120.500 0.211 0.000 2.590 303 R HA 0.040 4.365 4.340 -0.024 0.000 0.274 303 R C -1.723 174.629 176.300 0.088 0.000 1.061 303 R CA -1.243 54.963 56.100 0.176 0.000 1.081 303 R CB -0.115 30.250 30.300 0.109 0.000 0.984 303 R HN -0.111 nan 8.270 nan 0.000 0.448 304 P HA -0.163 nan 4.420 nan 0.000 0.218 304 P C 0.286 177.298 177.300 -0.480 0.000 1.148 304 P CA 1.219 64.013 63.100 -0.509 0.000 0.822 304 P CB 0.279 31.643 31.700 -0.560 0.000 0.784 305 E N -1.025 119.068 120.200 -0.178 0.000 2.333 305 E HA -0.118 4.217 4.350 -0.024 0.000 0.198 305 E C 1.365 177.902 176.600 -0.105 0.000 1.007 305 E CA 0.801 57.136 56.400 -0.109 0.000 0.845 305 E CB -0.316 29.398 29.700 0.023 0.000 0.766 305 E HN 0.110 nan 8.360 nan 0.000 0.507 306 R N 0.215 120.682 120.500 -0.055 0.000 2.546 306 R HA 0.186 4.511 4.340 -0.024 0.000 0.320 306 R C -0.143 176.229 176.300 0.119 0.000 1.021 306 R CA -0.545 55.607 56.100 0.087 0.000 1.088 306 R CB -0.370 29.987 30.300 0.095 0.000 1.278 306 R HN 0.140 nan 8.270 nan 0.000 0.557 307 L N 0.813 121.982 121.223 -0.090 0.000 2.615 307 L HA 0.049 4.374 4.340 -0.024 0.000 0.284 307 L C 1.251 178.097 176.870 -0.040 0.000 1.237 307 L CA 1.933 56.725 54.840 -0.080 0.000 0.905 307 L CB 0.317 42.205 42.059 -0.284 0.000 1.149 307 L HN 0.653 nan 8.230 nan 0.000 0.499 308 G N 2.027 110.831 108.800 0.006 0.000 2.232 308 G HA2 -0.221 3.724 3.960 -0.024 0.000 0.226 308 G HA3 -0.221 3.724 3.960 -0.024 0.000 0.226 308 G C 0.496 175.329 174.900 -0.112 0.000 0.996 308 G CA 0.098 45.156 45.100 -0.069 0.000 0.626 308 G HN 0.773 nan 8.290 nan 0.000 0.509 309 H N 0.200 119.305 119.070 0.058 0.000 2.547 309 H HA 0.442 4.983 4.556 -0.024 0.000 0.362 309 H C 0.595 176.005 175.328 0.138 0.000 1.181 309 H CA 0.100 56.200 56.048 0.086 0.000 1.376 309 H CB 1.460 31.284 29.762 0.103 0.000 1.488 309 H HN 0.074 nan 8.280 nan 0.000 0.583 310 V N 4.177 124.277 119.914 0.310 0.000 2.485 310 V HA -0.096 4.010 4.120 -0.024 0.000 0.287 310 V C 1.418 177.727 176.094 0.359 0.000 1.022 310 V CA 0.659 63.152 62.300 0.321 0.000 1.067 310 V CB 0.228 32.288 31.823 0.395 0.000 0.967 310 V HN 0.731 nan 8.190 nan 0.000 0.479 311 M N 4.627 124.385 119.600 0.262 0.000 2.516 311 M HA 0.277 4.742 4.480 -0.024 0.000 0.259 311 M C 0.097 176.425 176.300 0.046 0.000 1.146 311 M CA 0.703 56.114 55.300 0.186 0.000 1.122 311 M CB 0.913 33.612 32.600 0.166 0.000 1.341 311 M HN 0.490 nan 8.290 nan 0.000 0.478 312 V N 0.040 119.964 119.914 0.018 0.000 3.177 312 V HA 0.430 4.535 4.120 -0.024 0.000 0.287 312 V C -2.230 173.886 176.094 0.037 0.000 1.465 312 V CA -0.929 61.198 62.300 -0.289 0.000 1.020 312 V CB 2.269 33.638 31.823 -0.757 0.000 1.152 312 V HN 0.347 nan 8.190 nan 0.000 0.448 313 Y N 3.973 124.242 120.300 -0.051 0.000 2.553 313 Y HA 0.829 5.365 4.550 -0.024 0.000 0.347 313 Y C -1.528 174.435 175.900 0.104 0.000 1.019 313 Y CA -1.641 56.529 58.100 0.116 0.000 1.032 313 Y CB 1.510 40.019 38.460 0.082 0.000 1.284 313 Y HN 0.738 nan 8.280 nan 0.000 0.466 314 Y N 3.888 124.340 120.300 0.253 0.000 2.342 314 Y HA 0.331 4.866 4.550 -0.024 0.000 0.338 314 Y C -0.781 175.192 175.900 0.121 0.000 0.965 314 Y CA -1.636 56.533 58.100 0.114 0.000 1.159 314 Y CB 0.421 38.969 38.460 0.148 0.000 1.157 314 Y HN 0.911 nan 8.280 nan 0.000 0.486 315 H N 7.652 126.660 119.070 -0.103 0.000 2.761 315 H HA 0.256 4.798 4.556 -0.024 0.000 0.284 315 H C 0.342 175.357 175.328 -0.522 0.000 1.105 315 H CA 0.113 55.970 56.048 -0.317 0.000 1.352 315 H CB 0.819 30.458 29.762 -0.204 0.000 1.423 315 H HN 0.976 nan 8.280 nan 0.000 0.464 316 R N 3.909 123.830 120.500 -0.965 0.000 2.084 316 R HA 0.055 4.380 4.340 -0.024 0.000 0.209 316 R C -0.243 175.571 176.300 -0.809 0.000 1.173 316 R CA 0.116 55.571 56.100 -1.075 0.000 1.053 316 R CB 0.468 29.985 30.300 -1.304 0.000 0.948 316 R HN 0.476 nan 8.270 nan 0.000 0.460 317 W N 0.749 121.884 121.300 -0.275 0.000 2.288 317 W HA 0.473 5.119 4.660 -0.024 0.000 0.325 317 W C 0.495 176.943 176.519 -0.119 0.000 1.019 317 W CA -0.799 56.474 57.345 -0.120 0.000 1.403 317 W CB 1.671 31.121 29.460 -0.017 0.000 1.226 317 W HN 0.275 nan 8.180 nan 0.000 0.391 318 A N 1.831 124.705 122.820 0.091 0.000 2.066 318 A HA -0.187 4.118 4.320 -0.024 0.000 0.218 318 A C 1.801 179.548 177.584 0.273 0.000 1.157 318 A CA 1.682 53.826 52.037 0.178 0.000 0.670 318 A CB -0.233 18.911 19.000 0.240 0.000 0.804 318 A HN 0.670 nan 8.150 nan 0.000 0.453 319 D N -1.020 119.501 120.400 0.201 0.000 2.340 319 D HA -0.000 4.625 4.640 -0.024 0.000 0.220 319 D C -0.424 175.900 176.300 0.040 0.000 1.039 319 D CA 0.274 54.346 54.000 0.120 0.000 0.866 319 D CB 0.052 40.909 40.800 0.094 0.000 0.913 319 D HN 0.256 nan 8.370 nan 0.000 0.523 320 D N 0.390 120.791 120.400 0.001 0.000 2.476 320 D HA 0.208 4.833 4.640 -0.024 0.000 0.251 320 D C -2.316 173.623 176.300 -0.601 0.000 1.291 320 D CA -2.039 51.858 54.000 -0.171 0.000 0.939 320 D CB 2.314 43.073 40.800 -0.068 0.000 1.221 320 D HN -0.250 nan 8.370 nan 0.000 0.567 321 P HA 0.026 nan 4.420 nan 0.000 0.242 321 P C 0.363 177.014 177.300 -1.082 0.000 1.197 321 P CA 0.558 62.791 63.100 -1.445 0.000 0.765 321 P CB 0.116 31.360 31.700 -0.760 0.000 0.936 322 H N -1.930 116.912 119.070 -0.379 0.000 2.542 322 H HA 0.265 4.807 4.556 -0.024 0.000 0.283 322 H C 0.858 176.181 175.328 -0.008 0.000 1.059 322 H CA -0.049 55.929 56.048 -0.116 0.000 1.162 322 H CB 0.269 30.032 29.762 0.003 0.000 1.539 322 H HN 0.206 nan 8.280 nan 0.000 0.543 323 Q N 0.476 120.275 119.800 -0.001 0.000 2.185 323 Q HA 0.221 4.546 4.340 -0.024 0.000 0.225 323 Q C 0.459 176.553 176.000 0.158 0.000 0.983 323 Q CA -0.732 55.179 55.803 0.181 0.000 0.950 323 Q CB 1.797 30.706 28.738 0.285 0.000 1.176 323 Q HN 0.157 nan 8.270 nan 0.000 0.510 324 I N 2.034 122.643 120.570 0.065 0.000 2.496 324 I HA 0.111 4.267 4.170 -0.024 0.000 0.285 324 I C 0.262 176.351 176.117 -0.047 0.000 1.080 324 I CA 0.009 61.219 61.300 -0.149 0.000 1.404 324 I CB 0.130 37.835 38.000 -0.491 0.000 1.403 324 I HN 0.327 nan 8.210 nan 0.000 0.539 325 I N 5.915 126.444 120.570 -0.069 0.000 2.389 325 I HA 0.205 4.360 4.170 -0.024 0.000 0.288 325 I C 0.427 176.507 176.117 -0.061 0.000 0.999 325 I CA -0.448 60.815 61.300 -0.063 0.000 1.129 325 I CB 1.722 39.676 38.000 -0.077 0.000 1.288 325 I HN 0.537 nan 8.210 nan 0.000 0.444 326 T N 1.975 116.540 114.554 0.018 0.000 2.907 326 T HA 0.668 5.004 4.350 -0.024 0.000 0.284 326 T C 0.242 174.877 174.700 -0.108 0.000 1.004 326 T CA -0.615 61.438 62.100 -0.078 0.000 1.063 326 T CB 1.757 70.605 68.868 -0.034 0.000 0.992 326 T HN 0.676 nan 8.240 nan 0.000 0.483 327 T N -0.139 114.204 114.554 -0.352 0.000 2.912 327 T HA 0.663 4.999 4.350 -0.024 0.000 0.288 327 T C -1.442 172.878 174.700 -0.633 0.000 1.030 327 T CA -0.874 61.094 62.100 -0.219 0.000 1.020 327 T CB 0.982 69.818 68.868 -0.054 0.000 1.056 327 T HN 0.666 nan 8.240 nan 0.000 0.480 328 Y N 1.694 121.973 120.300 -0.035 0.000 2.354 328 Y HA 0.629 5.164 4.550 -0.024 0.000 0.330 328 Y C -0.559 175.361 175.900 0.033 0.000 1.011 328 Y CA -1.287 56.745 58.100 -0.115 0.000 1.099 328 Y CB 1.744 40.121 38.460 -0.139 0.000 1.179 328 Y HN 0.879 nan 8.280 nan 0.000 0.442 329 L N 1.023 122.330 121.223 0.140 0.000 2.409 329 L HA 0.827 5.152 4.340 -0.024 0.000 0.255 329 L C -1.856 175.164 176.870 0.250 0.000 1.027 329 L CA -1.229 53.724 54.840 0.188 0.000 0.834 329 L CB 1.833 43.949 42.059 0.095 0.000 1.426 329 L HN 0.528 nan 8.230 nan 0.000 0.411 330 L N 0.915 122.272 121.223 0.224 0.000 2.334 330 L HA 0.614 4.939 4.340 -0.024 0.000 0.276 330 L C 0.777 177.733 176.870 0.143 0.000 1.014 330 L CA -0.487 54.484 54.840 0.219 0.000 0.815 330 L CB 2.182 44.374 42.059 0.223 0.000 1.268 330 L HN 0.731 nan 8.230 nan 0.000 0.428 331 R N 1.293 121.869 120.500 0.127 0.000 2.334 331 R HA 0.149 4.474 4.340 -0.024 0.000 0.212 331 R C -0.250 176.098 176.300 0.081 0.000 0.897 331 R CA 0.000 56.147 56.100 0.078 0.000 1.056 331 R CB 0.199 30.537 30.300 0.065 0.000 1.046 331 R HN 0.650 nan 8.270 nan 0.000 0.513 332 N N 0.043 118.812 118.700 0.115 0.000 2.357 332 N HA 0.158 4.883 4.740 -0.024 0.000 0.284 332 N C -1.524 174.115 175.510 0.215 0.000 1.236 332 N CA -0.520 52.604 53.050 0.123 0.000 0.774 332 N CB 2.203 40.723 38.487 0.054 0.000 1.534 332 N HN -0.070 nan 8.380 nan 0.000 0.478 333 H N 0.069 119.202 119.070 0.104 0.000 3.094 333 H HA 0.254 4.795 4.556 -0.025 0.000 0.346 333 H C -2.441 172.975 175.328 0.146 0.000 1.238 333 H CA -0.760 55.367 56.048 0.133 0.000 1.209 333 H CB 2.414 32.227 29.762 0.085 0.000 1.911 333 H HN 0.284 nan 8.280 nan 0.000 0.540 334 P HA -0.090 nan 4.420 nan 0.000 0.218 334 P C 0.464 177.842 177.300 0.130 0.000 1.148 334 P CA 1.230 64.333 63.100 0.005 0.000 0.822 334 P CB 0.381 32.031 31.700 -0.083 0.000 0.784 335 D N -2.945 117.669 120.400 0.357 0.000 2.340 335 D HA 0.047 4.673 4.640 -0.024 0.000 0.220 335 D C 0.099 176.237 176.300 -0.270 0.000 1.039 335 D CA 0.588 54.621 54.000 0.055 0.000 0.866 335 D CB -0.092 40.717 40.800 0.014 0.000 0.913 335 D HN 0.259 nan 8.370 nan 0.000 0.523 336 Y N -0.348 120.036 120.300 0.141 0.000 2.576 336 Y HA 0.579 5.114 4.550 -0.025 0.000 0.346 336 Y C 0.234 176.168 175.900 0.057 0.000 1.018 336 Y CA -1.685 56.455 58.100 0.067 0.000 1.050 336 Y CB 1.329 39.808 38.460 0.032 0.000 1.280 336 Y HN -0.261 nan 8.280 nan 0.000 0.474 337 A N 1.076 124.017 122.820 0.201 0.000 2.386 337 A HA 0.250 4.555 4.320 -0.024 0.000 0.248 337 A C -0.498 177.158 177.584 0.121 0.000 1.082 337 A CA -0.560 51.551 52.037 0.123 0.000 0.789 337 A CB -0.051 19.002 19.000 0.088 0.000 1.025 337 A HN 0.700 nan 8.150 nan 0.000 0.490 338 D N 1.634 122.083 120.400 0.081 0.000 2.472 338 D HA 0.147 4.772 4.640 -0.024 0.000 0.237 338 D C 0.153 176.482 176.300 0.048 0.000 1.141 338 D CA 0.546 54.585 54.000 0.064 0.000 0.875 338 D CB 0.526 41.354 40.800 0.047 0.000 1.192 338 D HN 0.244 nan 8.370 nan 0.000 0.450 339 K N 0.994 121.414 120.400 0.033 0.000 2.218 339 K HA 0.217 4.522 4.320 -0.024 0.000 0.276 339 K C 0.488 177.091 176.600 0.005 0.000 1.022 339 K CA -0.426 55.866 56.287 0.008 0.000 0.946 339 K CB 0.645 33.135 32.500 -0.017 0.000 1.000 339 K HN 0.512 nan 8.250 nan 0.000 0.468 340 T N -1.478 113.073 114.554 -0.005 0.000 2.868 340 T HA 0.016 4.352 4.350 -0.024 0.000 0.292 340 T C 1.406 176.096 174.700 -0.018 0.000 1.028 340 T CA -0.368 61.728 62.100 -0.006 0.000 1.059 340 T CB 0.754 69.616 68.868 -0.009 0.000 0.991 340 T HN 0.590 nan 8.240 nan 0.000 0.531 341 Q N 0.567 120.356 119.800 -0.018 0.000 2.124 341 Q HA -0.169 4.157 4.340 -0.024 0.000 0.202 341 Q C 2.055 178.030 176.000 -0.041 0.000 0.977 341 Q CA 1.603 57.387 55.803 -0.032 0.000 0.850 341 Q CB -0.311 28.406 28.738 -0.035 0.000 0.901 341 Q HN 0.893 nan 8.270 nan 0.000 0.429 342 E N 1.374 121.554 120.200 -0.034 0.000 2.033 342 E HA -0.300 4.035 4.350 -0.024 0.000 0.199 342 E C 2.070 178.643 176.600 -0.045 0.000 1.011 342 E CA 1.892 58.270 56.400 -0.036 0.000 0.815 342 E CB -0.052 29.632 29.700 -0.027 0.000 0.755 342 E HN 0.756 nan 8.360 nan 0.000 0.451 343 E N -0.548 119.624 120.200 -0.046 0.000 2.158 343 E HA -0.122 4.213 4.350 -0.024 0.000 0.191 343 E C 2.247 178.795 176.600 -0.087 0.000 0.982 343 E CA 1.097 57.461 56.400 -0.060 0.000 0.823 343 E CB -0.298 29.369 29.700 -0.054 0.000 0.766 343 E HN 0.253 nan 8.360 nan 0.000 0.468 344 C N 1.098 120.349 119.300 -0.080 0.000 2.466 344 C HA 0.035 4.480 4.460 -0.024 0.000 0.278 344 C C 2.769 177.706 174.990 -0.087 0.000 1.288 344 C CA 0.883 59.845 59.018 -0.092 0.000 1.722 344 C CB -1.059 26.643 27.740 -0.064 0.000 2.017 344 C HN 0.493 nan 8.230 nan 0.000 0.488 345 R N 0.792 121.247 120.500 -0.075 0.000 2.081 345 R HA -0.198 4.127 4.340 -0.024 0.000 0.235 345 R C 2.236 178.491 176.300 -0.074 0.000 1.131 345 R CA 1.803 57.858 56.100 -0.075 0.000 0.960 345 R CB -0.349 29.909 30.300 -0.069 0.000 0.856 345 R HN 0.446 nan 8.270 nan 0.000 0.436 346 Q N 0.421 120.179 119.800 -0.071 0.000 2.124 346 Q HA -0.093 4.232 4.340 -0.024 0.000 0.202 346 Q C 1.936 177.889 176.000 -0.078 0.000 0.977 346 Q CA 1.846 57.609 55.803 -0.067 0.000 0.850 346 Q CB -0.082 28.621 28.738 -0.057 0.000 0.901 346 Q HN 0.387 nan 8.270 nan 0.000 0.429 347 M N -1.246 118.292 119.600 -0.104 0.000 2.229 347 M HA -0.151 4.314 4.480 -0.024 0.000 0.264 347 M C 1.880 178.130 176.300 -0.083 0.000 1.063 347 M CA 0.911 56.139 55.300 -0.121 0.000 1.114 347 M CB -0.051 32.393 32.600 -0.260 0.000 1.387 347 M HN 0.089 nan 8.290 nan 0.000 0.420 348 V N 0.981 120.848 119.914 -0.078 0.000 2.287 348 V HA -0.287 3.818 4.120 -0.024 0.000 0.248 348 V C 2.288 178.329 176.094 -0.089 0.000 1.053 348 V CA 1.742 64.001 62.300 -0.068 0.000 1.027 348 V CB -0.740 31.039 31.823 -0.073 0.000 0.646 348 V HN 0.469 nan 8.190 nan 0.000 0.447 349 L N -0.192 120.981 121.223 -0.084 0.000 1.994 349 L HA -0.183 4.142 4.340 -0.024 0.000 0.208 349 L C 2.416 179.225 176.870 -0.102 0.000 1.071 349 L CA 1.820 56.611 54.840 -0.082 0.000 0.745 349 L CB -0.941 41.078 42.059 -0.066 0.000 0.892 349 L HN 0.338 nan 8.230 nan 0.000 0.431 350 D N -0.110 120.232 120.400 -0.096 0.000 2.117 350 D HA -0.151 4.474 4.640 -0.024 0.000 0.198 350 D C 1.839 178.030 176.300 -0.183 0.000 0.982 350 D CA 1.062 55.002 54.000 -0.100 0.000 0.828 350 D CB -0.246 40.522 40.800 -0.052 0.000 0.967 350 D HN 0.265 nan 8.370 nan 0.000 0.464 351 D N 0.089 120.348 120.400 -0.234 0.000 2.097 351 D HA -0.092 4.534 4.640 -0.024 0.000 0.195 351 D C 2.130 177.852 176.300 -0.964 0.000 0.989 351 D CA 0.678 54.331 54.000 -0.578 0.000 0.827 351 D CB -0.138 40.431 40.800 -0.384 0.000 0.966 351 D HN 0.085 nan 8.370 nan 0.000 0.456 352 M N 0.473 119.786 119.600 -0.478 0.000 2.159 352 M HA -0.101 4.364 4.480 -0.024 0.000 0.263 352 M C 2.064 178.258 176.300 -0.176 0.000 1.063 352 M CA 1.021 56.167 55.300 -0.257 0.000 1.110 352 M CB -0.856 31.682 32.600 -0.104 0.000 1.374 352 M HN 0.143 nan 8.290 nan 0.000 0.411 353 E N -0.153 119.942 120.200 -0.175 0.000 2.047 353 E HA -0.154 4.182 4.350 -0.024 0.000 0.191 353 E C 1.721 178.254 176.600 -0.112 0.000 0.987 353 E CA 1.698 58.031 56.400 -0.112 0.000 0.799 353 E CB 0.193 29.840 29.700 -0.088 0.000 0.752 353 E HN 0.401 nan 8.360 nan 0.000 0.449 354 T N 0.697 115.148 114.554 -0.173 0.000 2.699 354 T HA -0.167 4.168 4.350 -0.024 0.000 0.268 354 T C 1.280 176.012 174.700 0.054 0.000 1.036 354 T CA 1.315 63.353 62.100 -0.102 0.000 1.147 354 T CB -0.319 68.449 68.868 -0.168 0.000 0.862 354 T HN 0.178 nan 8.240 nan 0.000 0.446 355 F N 0.882 120.834 119.950 0.003 0.000 2.604 355 F HA 0.271 4.783 4.527 -0.024 0.000 0.298 355 F C 2.157 177.808 175.800 -0.249 0.000 1.131 355 F CA 0.059 58.057 58.000 -0.002 0.000 1.457 355 F CB -1.220 37.867 39.000 0.145 0.000 1.095 355 F HN 0.355 nan 8.300 nan 0.000 0.574 356 G N -0.274 108.450 108.800 -0.128 0.000 2.130 356 G HA2 -0.247 3.698 3.960 -0.024 0.000 0.216 356 G HA3 -0.247 3.698 3.960 -0.024 0.000 0.216 356 G C -0.009 174.600 174.900 -0.484 0.000 0.999 356 G CA -0.048 44.871 45.100 -0.303 0.000 0.686 356 G HN 0.502 nan 8.290 nan 0.000 0.515 357 H N 0.173 119.244 119.070 0.002 0.000 2.439 357 H HA 0.273 4.814 4.556 -0.025 0.000 0.230 357 H C -2.606 172.684 175.328 -0.063 0.000 1.420 357 H CA -1.386 54.630 56.048 -0.053 0.000 1.305 357 H CB 1.072 30.735 29.762 -0.166 0.000 1.667 357 H HN 0.303 nan 8.280 nan 0.000 0.515 358 P HA -0.030 nan 4.420 nan 0.000 0.268 358 P C 0.576 177.877 177.300 0.002 0.000 1.205 358 P CA -0.132 62.965 63.100 -0.006 0.000 0.771 358 P CB 1.508 33.201 31.700 -0.012 0.000 0.858 359 V N 4.085 123.985 119.914 -0.024 0.000 2.488 359 V HA 0.027 4.132 4.120 -0.024 0.000 0.277 359 V C 1.635 177.717 176.094 -0.021 0.000 1.046 359 V CA 0.439 62.722 62.300 -0.029 0.000 0.986 359 V CB 0.218 32.008 31.823 -0.054 0.000 0.989 359 V HN 0.571 nan 8.190 nan 0.000 0.475 360 E N 2.693 122.886 120.200 -0.012 0.000 2.190 360 E HA 0.095 4.431 4.350 -0.024 0.000 0.191 360 E C 0.341 176.924 176.600 -0.029 0.000 0.978 360 E CA 0.411 56.804 56.400 -0.010 0.000 0.839 360 E CB 0.436 30.142 29.700 0.009 0.000 0.787 360 E HN 0.484 nan 8.360 nan 0.000 0.473 361 K N 0.353 120.724 120.400 -0.048 0.000 2.557 361 K HA 0.367 4.673 4.320 -0.024 0.000 0.261 361 K C -1.962 174.577 176.600 -0.102 0.000 0.932 361 K CA -0.232 56.014 56.287 -0.069 0.000 0.829 361 K CB 1.467 33.925 32.500 -0.070 0.000 1.358 361 K HN -0.131 nan 8.250 nan 0.000 0.430 362 I N 6.540 127.049 120.570 -0.102 0.000 2.328 362 I HA 0.295 4.450 4.170 -0.024 0.000 0.287 362 I C 1.187 177.227 176.117 -0.128 0.000 1.012 362 I CA -0.439 60.786 61.300 -0.126 0.000 1.195 362 I CB 1.060 38.996 38.000 -0.108 0.000 1.350 362 I HN 0.682 nan 8.210 nan 0.000 0.464 363 I N 1.566 122.030 120.570 -0.177 0.000 3.228 363 I HA 0.330 4.485 4.170 -0.024 0.000 0.279 363 I C 0.576 176.635 176.117 -0.098 0.000 1.221 363 I CA 0.611 61.817 61.300 -0.156 0.000 1.458 363 I CB 0.240 38.082 38.000 -0.264 0.000 1.105 363 I HN 0.536 nan 8.210 nan 0.000 0.445 364 E N 1.226 121.366 120.200 -0.100 0.000 2.335 364 E HA 0.371 4.706 4.350 -0.024 0.000 0.280 364 E C -1.428 175.124 176.600 -0.081 0.000 0.918 364 E CA -0.596 55.777 56.400 -0.045 0.000 0.765 364 E CB 2.198 31.936 29.700 0.063 0.000 1.218 364 E HN 0.311 nan 8.360 nan 0.000 0.425 365 E N 2.873 123.012 120.200 -0.102 0.000 2.272 365 E HA 0.326 4.661 4.350 -0.024 0.000 0.269 365 E C -1.676 174.794 176.600 -0.218 0.000 0.877 365 E CA -0.622 55.688 56.400 -0.150 0.000 0.755 365 E CB 1.935 31.555 29.700 -0.135 0.000 1.192 365 E HN 0.293 nan 8.360 nan 0.000 0.422 366 Q N 1.831 121.442 119.800 -0.316 0.000 2.271 366 Q HA 0.342 4.667 4.340 -0.024 0.000 0.268 366 Q C -1.760 173.922 176.000 -0.530 0.000 1.021 366 Q CA -0.465 55.009 55.803 -0.549 0.000 0.802 366 Q CB 2.192 30.346 28.738 -0.974 0.000 1.282 366 Q HN 0.427 nan 8.270 nan 0.000 0.431 367 T N 3.963 118.288 114.554 -0.382 0.000 2.733 367 T HA 0.423 4.758 4.350 -0.024 0.000 0.294 367 T C -0.922 173.687 174.700 -0.151 0.000 0.956 367 T CA -0.148 61.834 62.100 -0.197 0.000 0.987 367 T CB 0.137 68.975 68.868 -0.049 0.000 0.920 367 T HN 0.415 nan 8.240 nan 0.000 0.470 368 W N 1.965 123.312 121.300 0.078 0.000 2.449 368 W HA 0.423 5.068 4.660 -0.024 0.000 0.331 368 W C 0.096 176.784 176.519 0.282 0.000 1.119 368 W CA -1.236 56.207 57.345 0.164 0.000 1.240 368 W CB 0.598 30.165 29.460 0.177 0.000 1.251 368 W HN 0.619 nan 8.180 nan 0.000 0.576 369 Y N 4.265 124.822 120.300 0.429 0.000 2.587 369 Y HA 0.145 4.681 4.550 -0.024 0.000 0.344 369 Y C -1.092 175.040 175.900 0.387 0.000 1.061 369 Y CA -0.265 58.006 58.100 0.286 0.000 1.370 369 Y CB -0.275 38.218 38.460 0.055 0.000 1.163 369 Y HN 0.369 nan 8.280 nan 0.000 0.527 370 Y N 6.555 126.822 120.300 -0.056 0.000 2.512 370 Y HA 0.341 4.876 4.550 -0.025 0.000 0.348 370 Y C -0.754 175.116 175.900 -0.049 0.000 0.990 370 Y CA -2.068 56.045 58.100 0.022 0.000 1.033 370 Y CB 0.720 39.272 38.460 0.152 0.000 1.259 370 Y HN 0.561 nan 8.280 nan 0.000 0.461 371 F N 5.970 125.529 119.950 -0.652 0.000 2.594 371 F HA -0.151 4.361 4.527 -0.025 0.000 0.208 371 F C -2.501 173.171 175.800 -0.213 0.000 1.032 371 F CA -0.721 56.976 58.000 -0.505 0.000 0.877 371 F CB -0.966 37.779 39.000 -0.424 0.000 0.814 371 F HN 0.246 nan 8.300 nan 0.000 0.844 372 P HA 0.156 nan 4.420 nan 0.000 0.268 372 P C -0.313 176.640 177.300 -0.578 0.000 1.204 372 P CA 0.777 63.640 63.100 -0.395 0.000 0.768 372 P CB 0.969 32.576 31.700 -0.155 0.000 0.842 373 H N 0.513 119.103 119.070 -0.801 0.000 2.902 373 H HA 0.553 5.094 4.556 -0.024 0.000 0.297 373 H C -1.274 173.722 175.328 -0.553 0.000 1.406 373 H CA -1.005 54.524 56.048 -0.864 0.000 1.134 373 H CB 0.780 29.542 29.762 -1.668 0.000 1.833 373 H HN 0.275 nan 8.280 nan 0.000 0.527 374 V N -0.885 118.848 119.914 -0.302 0.000 3.046 374 V HA 0.659 4.764 4.120 -0.024 0.000 0.316 374 V C 0.535 176.671 176.094 0.070 0.000 1.104 374 V CA -0.403 61.711 62.300 -0.310 0.000 1.006 374 V CB 1.247 32.696 31.823 -0.623 0.000 1.058 374 V HN 1.083 nan 8.190 nan 0.000 0.440 375 S N 0.597 116.312 115.700 0.025 0.000 2.600 375 S HA 0.208 4.663 4.470 -0.024 0.000 0.265 375 S C 1.419 176.155 174.600 0.227 0.000 1.325 375 S CA 0.470 58.747 58.200 0.128 0.000 1.002 375 S CB 1.067 64.302 63.200 0.059 0.000 0.921 375 S HN 1.404 nan 8.310 nan 0.000 0.554 376 S N 0.262 116.089 115.700 0.211 0.000 2.365 376 S HA -0.249 4.207 4.470 -0.024 0.000 0.225 376 S C 1.788 176.511 174.600 0.204 0.000 1.039 376 S CA 1.894 60.211 58.200 0.196 0.000 1.033 376 S CB -0.852 62.431 63.200 0.138 0.000 0.887 376 S HN 0.872 nan 8.310 nan 0.000 0.447 377 E N 0.079 120.373 120.200 0.156 0.000 2.058 377 E HA -0.209 4.126 4.350 -0.024 0.000 0.194 377 E C 1.513 178.215 176.600 0.171 0.000 0.997 377 E CA 1.741 58.225 56.400 0.140 0.000 0.801 377 E CB -0.268 29.490 29.700 0.096 0.000 0.746 377 E HN 0.502 nan 8.360 nan 0.000 0.450 378 D N -0.456 120.045 120.400 0.168 0.000 2.117 378 D HA -0.165 4.461 4.640 -0.024 0.000 0.198 378 D C 1.682 178.158 176.300 0.294 0.000 0.982 378 D CA 0.889 55.005 54.000 0.194 0.000 0.828 378 D CB -0.505 40.363 40.800 0.113 0.000 0.967 378 D HN 0.325 nan 8.370 nan 0.000 0.464 379 Y N 1.572 121.988 120.300 0.192 0.000 2.128 379 Y HA -0.234 4.302 4.550 -0.023 0.000 0.284 379 Y C 2.251 178.290 175.900 0.232 0.000 1.154 379 Y CA 1.625 59.879 58.100 0.256 0.000 1.149 379 Y CB 0.191 38.778 38.460 0.212 0.000 0.976 379 Y HN -0.137 nan 8.280 nan 0.000 0.505 380 K N -0.439 120.208 120.400 0.412 0.000 2.097 380 K HA -0.134 4.172 4.320 -0.024 0.000 0.206 380 K C 2.070 178.804 176.600 0.222 0.000 1.049 380 K CA 0.943 57.404 56.287 0.290 0.000 0.933 380 K CB -0.264 32.356 32.500 0.200 0.000 0.717 380 K HN 0.355 nan 8.250 nan 0.000 0.442 381 A N 0.240 123.186 122.820 0.211 0.000 2.209 381 A HA 0.077 4.382 4.320 -0.024 0.000 0.212 381 A C 1.325 179.020 177.584 0.184 0.000 1.158 381 A CA 1.184 53.325 52.037 0.173 0.000 0.742 381 A CB -0.286 18.808 19.000 0.156 0.000 0.790 381 A HN 0.454 nan 8.150 nan 0.000 0.472 382 G N -3.358 105.567 108.800 0.209 0.000 2.143 382 G HA2 -0.288 3.658 3.960 -0.024 0.000 0.175 382 G HA3 -0.288 3.658 3.960 -0.024 0.000 0.175 382 G C 0.482 175.481 174.900 0.165 0.000 1.004 382 G CA 0.409 45.608 45.100 0.165 0.000 0.671 382 G HN 0.543 nan 8.290 nan 0.000 0.512 383 W N 0.392 121.709 121.300 0.029 0.000 2.277 383 W HA -0.291 4.354 4.660 -0.025 0.000 0.327 383 W C 2.136 178.536 176.519 -0.198 0.000 1.284 383 W CA 2.743 60.065 57.345 -0.039 0.000 1.277 383 W CB -0.273 29.073 29.460 -0.190 0.000 1.141 383 W HN 0.408 nan 8.180 nan 0.000 0.482 384 Y N -0.186 120.217 120.300 0.172 0.000 2.457 384 Y HA -0.062 4.473 4.550 -0.024 0.000 0.292 384 Y C 2.337 178.251 175.900 0.024 0.000 1.125 384 Y CA 1.592 59.763 58.100 0.118 0.000 1.254 384 Y CB -0.684 37.827 38.460 0.085 0.000 1.012 384 Y HN 0.070 nan 8.280 nan 0.000 0.555 385 E N 0.229 120.502 120.200 0.123 0.000 2.077 385 E HA -0.240 4.096 4.350 -0.024 0.000 0.193 385 E C 1.955 178.512 176.600 -0.072 0.000 0.989 385 E CA 1.303 57.739 56.400 0.059 0.000 0.800 385 E CB -0.031 29.701 29.700 0.053 0.000 0.746 385 E HN 0.180 nan 8.360 nan 0.000 0.452 386 K N 0.961 121.219 120.400 -0.236 0.000 1.985 386 K HA -0.125 4.180 4.320 -0.024 0.000 0.210 386 K C 1.975 178.280 176.600 -0.491 0.000 1.047 386 K CA 1.243 57.241 56.287 -0.481 0.000 0.932 386 K CB -0.510 31.417 32.500 -0.955 0.000 0.716 386 K HN -0.063 nan 8.250 nan 0.000 0.439 387 V N 1.691 121.250 119.914 -0.592 0.000 2.427 387 V HA -0.162 3.943 4.120 -0.024 0.000 0.248 387 V C 2.202 178.216 176.094 -0.133 0.000 1.051 387 V CA 1.865 63.847 62.300 -0.530 0.000 1.048 387 V CB -0.476 30.866 31.823 -0.802 0.000 0.666 387 V HN 0.363 nan 8.190 nan 0.000 0.456 388 E N 0.627 120.858 120.200 0.052 0.000 2.152 388 E HA -0.104 4.232 4.350 -0.024 0.000 0.192 388 E C 2.354 179.030 176.600 0.127 0.000 0.983 388 E CA 1.244 57.776 56.400 0.219 0.000 0.818 388 E CB -0.483 29.432 29.700 0.359 0.000 0.758 388 E HN 0.621 nan 8.360 nan 0.000 0.467 389 G N 0.904 109.717 108.800 0.023 0.000 2.448 389 G HA2 -0.228 3.717 3.960 -0.024 0.000 0.219 389 G HA3 -0.228 3.717 3.960 -0.024 0.000 0.219 389 G C 1.549 176.411 174.900 -0.063 0.000 1.127 389 G CA 0.389 45.477 45.100 -0.019 0.000 0.766 389 G HN 0.176 nan 8.290 nan 0.000 0.552 390 M N 0.669 120.212 119.600 -0.094 0.000 2.619 390 M HA 0.096 4.562 4.480 -0.024 0.000 0.251 390 M C 0.605 176.908 176.300 0.005 0.000 1.106 390 M CA 0.270 55.529 55.300 -0.068 0.000 1.086 390 M CB 0.051 32.575 32.600 -0.127 0.000 1.465 390 M HN 0.081 nan 8.290 nan 0.000 0.506 391 Q N 0.606 120.384 119.800 -0.037 0.000 2.315 391 Q HA 0.042 4.367 4.340 -0.024 0.000 0.289 391 Q C 1.254 176.867 176.000 -0.645 0.000 1.044 391 Q CA 1.313 56.944 55.803 -0.287 0.000 0.920 391 Q CB 0.421 28.920 28.738 -0.399 0.000 1.214 391 Q HN 0.670 nan 8.270 nan 0.000 0.392 392 G N 2.638 110.652 108.800 -1.310 0.000 2.212 392 G HA2 -0.355 3.591 3.960 -0.024 0.000 0.266 392 G HA3 -0.355 3.591 3.960 -0.024 0.000 0.266 392 G C 0.395 174.856 174.900 -0.732 0.000 0.978 392 G CA 0.558 44.772 45.100 -1.477 0.000 0.632 392 G HN 0.572 nan 8.290 nan 0.000 0.537 393 R N 0.890 121.105 120.500 -0.475 0.000 2.458 393 R HA 0.346 4.671 4.340 -0.024 0.000 0.303 393 R C 1.043 177.206 176.300 -0.229 0.000 1.013 393 R CA 0.120 56.068 56.100 -0.254 0.000 1.026 393 R CB -0.108 30.114 30.300 -0.130 0.000 0.948 393 R HN 0.383 nan 8.270 nan 0.000 0.417 394 R N 3.732 124.134 120.500 -0.163 0.000 3.322 394 R HA -0.286 4.039 4.340 -0.024 0.000 0.253 394 R C -0.409 175.807 176.300 -0.140 0.000 0.987 394 R CA 0.860 56.896 56.100 -0.107 0.000 0.666 394 R CB -1.514 28.759 30.300 -0.045 0.000 1.072 394 R HN 0.945 nan 8.270 nan 0.000 0.447 395 N N -2.222 116.341 118.700 -0.228 0.000 2.714 395 N HA -0.162 4.564 4.740 -0.024 0.000 0.250 395 N C -0.779 174.576 175.510 -0.259 0.000 1.117 395 N CA 2.058 54.980 53.050 -0.214 0.000 0.719 395 N CB -0.950 37.513 38.487 -0.041 0.000 1.081 395 N HN 0.416 nan 8.380 nan 0.000 0.557 396 T N 0.721 114.978 114.554 -0.495 0.000 2.779 396 T HA 0.652 4.987 4.350 -0.024 0.000 0.280 396 T C -0.031 174.064 174.700 -1.008 0.000 0.987 396 T CA -0.339 61.454 62.100 -0.513 0.000 0.966 396 T CB 0.879 69.518 68.868 -0.381 0.000 0.933 396 T HN 0.038 nan 8.240 nan 0.000 0.442 397 F N 1.687 121.302 119.950 -0.559 0.000 2.522 397 F HA 0.605 5.117 4.527 -0.025 0.000 0.324 397 F C -0.656 174.793 175.800 -0.584 0.000 1.077 397 F CA -1.140 56.531 58.000 -0.548 0.000 0.944 397 F CB 1.494 40.397 39.000 -0.163 0.000 1.175 397 F HN 0.460 nan 8.300 nan 0.000 0.468 398 Y N 1.322 121.747 120.300 0.209 0.000 2.341 398 Y HA 0.757 5.293 4.550 -0.024 0.000 0.338 398 Y C 0.192 176.221 175.900 0.215 0.000 0.965 398 Y CA -0.888 57.282 58.100 0.117 0.000 1.108 398 Y CB 1.405 39.914 38.460 0.082 0.000 1.180 398 Y HN 0.744 nan 8.280 nan 0.000 0.458 399 A N 1.324 124.283 122.820 0.230 0.000 2.733 399 A HA 0.939 5.244 4.320 -0.024 0.000 0.299 399 A C 0.237 177.824 177.584 0.005 0.000 1.252 399 A CA -0.349 51.772 52.037 0.139 0.000 0.677 399 A CB 0.605 19.776 19.000 0.284 0.000 1.361 399 A HN 1.572 nan 8.150 nan 0.000 0.528 400 G N -0.903 107.896 108.800 -0.002 0.000 2.693 400 G HA2 -0.137 3.809 3.960 -0.024 0.000 0.226 400 G HA3 -0.137 3.809 3.960 -0.024 0.000 0.226 400 G C 0.367 175.250 174.900 -0.028 0.000 1.354 400 G CA 0.641 45.743 45.100 0.002 0.000 0.873 400 G HN 0.908 nan 8.290 nan 0.000 0.562 401 E N -0.878 119.324 120.200 0.004 0.000 2.085 401 E HA -0.149 4.186 4.350 -0.024 0.000 0.194 401 E C 2.565 179.185 176.600 0.033 0.000 0.994 401 E CA 1.356 57.758 56.400 0.004 0.000 0.801 401 E CB -0.062 29.622 29.700 -0.027 0.000 0.743 401 E HN 0.438 nan 8.360 nan 0.000 0.453 402 I N 0.898 121.481 120.570 0.022 0.000 2.335 402 I HA -0.248 3.907 4.170 -0.024 0.000 0.251 402 I C 1.725 177.974 176.117 0.219 0.000 1.129 402 I CA 1.440 62.766 61.300 0.044 0.000 1.402 402 I CB -0.004 37.989 38.000 -0.013 0.000 1.069 402 I HN 0.111 nan 8.210 nan 0.000 0.424 403 M N -0.861 118.814 119.600 0.125 0.000 2.556 403 M HA 0.117 4.582 4.480 -0.024 0.000 0.245 403 M C 1.569 177.935 176.300 0.110 0.000 1.128 403 M CA 0.800 56.186 55.300 0.143 0.000 1.069 403 M CB -1.314 31.099 32.600 -0.312 0.000 1.469 403 M HN 0.497 nan 8.290 nan 0.000 0.494 404 S N -1.458 114.336 115.700 0.157 0.000 3.830 404 S HA 0.509 4.964 4.470 -0.024 0.000 0.172 404 S C -0.265 174.657 174.600 0.536 0.000 0.966 404 S CA -0.505 57.870 58.200 0.291 0.000 1.124 404 S CB 1.435 64.732 63.200 0.160 0.000 1.697 404 S HN 0.194 nan 8.310 nan 0.000 0.872 405 F N 0.398 120.471 119.950 0.205 0.000 2.719 405 F HA 0.631 5.143 4.527 -0.024 0.000 0.309 405 F C 0.123 175.967 175.800 0.073 0.000 1.138 405 F CA -0.262 57.867 58.000 0.215 0.000 0.943 405 F CB 1.302 40.373 39.000 0.119 0.000 1.304 405 F HN 0.579 nan 8.300 nan 0.000 0.445 406 G N 3.018 111.230 108.800 -0.980 0.000 3.263 406 G HA2 0.254 4.200 3.960 -0.024 0.000 0.246 406 G HA3 0.254 4.200 3.960 -0.024 0.000 0.246 406 G C -0.773 173.858 174.900 -0.449 0.000 0.982 406 G CA 0.203 44.910 45.100 -0.654 0.000 1.897 406 G HN 0.746 nan 8.290 nan 0.000 0.624 407 N N -1.250 117.374 118.700 -0.128 0.000 2.357 407 N HA 0.461 5.187 4.740 -0.024 0.000 0.284 407 N C 0.524 176.043 175.510 0.015 0.000 1.236 407 N CA -1.528 51.513 53.050 -0.014 0.000 0.774 407 N CB 0.792 39.247 38.487 -0.054 0.000 1.534 407 N HN -0.015 nan 8.380 nan 0.000 0.478 408 F N -1.157 118.843 119.950 0.083 0.000 2.456 408 F HA 0.319 4.832 4.527 -0.024 0.000 0.298 408 F C 1.432 177.264 175.800 0.053 0.000 1.104 408 F CA 0.329 58.370 58.000 0.068 0.000 1.435 408 F CB -0.395 38.669 39.000 0.106 0.000 1.078 408 F HN 0.569 nan 8.300 nan 0.000 0.546 409 D N 0.444 120.641 120.400 -0.338 0.000 2.149 409 D HA -0.144 4.481 4.640 -0.024 0.000 0.201 409 D C 2.046 178.293 176.300 -0.089 0.000 0.972 409 D CA 1.189 54.964 54.000 -0.376 0.000 0.835 409 D CB 0.003 39.995 40.800 -1.347 0.000 0.966 409 D HN 0.177 nan 8.370 nan 0.000 0.476 410 E N 0.107 120.266 120.200 -0.068 0.000 2.072 410 E HA -0.131 4.205 4.350 -0.024 0.000 0.191 410 E C 2.513 179.218 176.600 0.175 0.000 0.985 410 E CA 1.277 57.732 56.400 0.092 0.000 0.801 410 E CB -0.527 29.262 29.700 0.149 0.000 0.750 410 E HN 0.459 nan 8.360 nan 0.000 0.452 411 V N -0.747 119.259 119.914 0.155 0.000 2.358 411 V HA -0.204 3.901 4.120 -0.024 0.000 0.246 411 V C 2.435 178.665 176.094 0.227 0.000 1.047 411 V CA 1.587 63.991 62.300 0.174 0.000 1.035 411 V CB -1.120 30.768 31.823 0.108 0.000 0.658 411 V HN 0.150 nan 8.190 nan 0.000 0.452 412 C N 0.429 119.868 119.300 0.233 0.000 2.453 412 C HA -0.100 4.346 4.460 -0.024 0.000 0.277 412 C C 2.681 177.818 174.990 0.246 0.000 1.262 412 C CA 1.579 60.761 59.018 0.272 0.000 1.718 412 C CB -1.725 26.223 27.740 0.346 0.000 2.031 412 C HN 0.796 nan 8.230 nan 0.000 0.480 413 H N -1.626 117.500 119.070 0.093 0.000 2.352 413 H HA -0.256 4.285 4.556 -0.025 0.000 0.299 413 H C 2.254 177.602 175.328 0.033 0.000 1.097 413 H CA 1.986 58.043 56.048 0.015 0.000 1.311 413 H CB -0.225 29.544 29.762 0.012 0.000 1.377 413 H HN 0.618 nan 8.280 nan 0.000 0.504 414 Y N 0.779 121.112 120.300 0.057 0.000 2.181 414 Y HA -0.231 4.304 4.550 -0.025 0.000 0.288 414 Y C 2.859 178.785 175.900 0.043 0.000 1.146 414 Y CA 1.660 59.783 58.100 0.038 0.000 1.164 414 Y CB -0.229 38.298 38.460 0.111 0.000 0.982 414 Y HN 0.143 nan 8.280 nan 0.000 0.515 415 S N 0.236 116.086 115.700 0.251 0.000 2.359 415 S HA -0.256 4.199 4.470 -0.024 0.000 0.224 415 S C 2.014 176.579 174.600 -0.058 0.000 1.035 415 S CA 1.607 59.885 58.200 0.130 0.000 1.018 415 S CB -0.421 62.877 63.200 0.163 0.000 0.876 415 S HN 0.443 nan 8.310 nan 0.000 0.448 416 K N 0.896 121.189 120.400 -0.178 0.000 2.034 416 K HA -0.230 4.075 4.320 -0.024 0.000 0.214 416 K C 1.382 177.783 176.600 -0.332 0.000 1.051 416 K CA 2.077 58.026 56.287 -0.564 0.000 0.931 416 K CB -0.283 31.683 32.500 -0.890 0.000 0.715 416 K HN 0.200 nan 8.250 nan 0.000 0.446 417 D N 0.611 120.860 120.400 -0.252 0.000 2.178 417 D HA -0.129 4.496 4.640 -0.024 0.000 0.202 417 D C 1.878 177.975 176.300 -0.338 0.000 0.974 417 D CA 0.536 54.374 54.000 -0.271 0.000 0.841 417 D CB -0.134 40.498 40.800 -0.280 0.000 0.953 417 D HN 0.166 nan 8.370 nan 0.000 0.478 418 L N 0.512 121.542 121.223 -0.323 0.000 2.079 418 L HA -0.180 4.145 4.340 -0.024 0.000 0.210 418 L C 2.188 179.006 176.870 -0.088 0.000 1.081 418 L CA 1.236 55.968 54.840 -0.179 0.000 0.752 418 L CB -0.190 41.859 42.059 -0.017 0.000 0.896 418 L HN -0.115 nan 8.230 nan 0.000 0.433 419 V N -1.187 118.612 119.914 -0.192 0.000 2.358 419 V HA -0.271 3.834 4.120 -0.024 0.000 0.246 419 V C 2.416 178.475 176.094 -0.058 0.000 1.047 419 V CA 2.155 64.334 62.300 -0.201 0.000 1.035 419 V CB -1.075 30.598 31.823 -0.251 0.000 0.658 419 V HN 0.531 nan 8.190 nan 0.000 0.452 420 T N -0.096 114.382 114.554 -0.125 0.000 2.708 420 T HA -0.191 4.144 4.350 -0.024 0.000 0.266 420 T C 2.058 176.639 174.700 -0.198 0.000 1.037 420 T CA 1.495 63.523 62.100 -0.121 0.000 1.146 420 T CB -0.245 68.538 68.868 -0.142 0.000 0.865 420 T HN 0.417 nan 8.240 nan 0.000 0.435 421 R N -0.352 119.917 120.500 -0.386 0.000 2.090 421 R HA 0.053 4.378 4.340 -0.024 0.000 0.228 421 R C 1.506 177.348 176.300 -0.764 0.000 1.110 421 R CA 1.176 56.836 56.100 -0.734 0.000 0.973 421 R CB -0.114 29.432 30.300 -1.256 0.000 0.869 421 R HN 0.407 nan 8.270 nan 0.000 0.440 422 F N -2.973 116.941 119.950 -0.060 0.000 2.819 422 F HA 0.243 4.756 4.527 -0.025 0.000 0.325 422 F C 1.249 176.878 175.800 -0.285 0.000 1.041 422 F CA -0.360 57.547 58.000 -0.155 0.000 1.184 422 F CB 0.114 38.948 39.000 -0.277 0.000 1.019 422 F HN -0.169 nan 8.300 nan 0.000 0.590 423 F N 0.078 119.960 119.950 -0.112 0.000 2.419 423 F HA 0.149 4.662 4.527 -0.025 0.000 0.283 423 F C 1.462 177.340 175.800 0.130 0.000 1.044 423 F CA -0.001 57.895 58.000 -0.173 0.000 1.376 423 F CB -0.399 38.205 39.000 -0.660 0.000 1.131 423 F HN -0.312 nan 8.300 nan 0.000 0.585 424 V N 0.000 120.097 119.914 0.306 0.000 2.409 424 V HA 0.000 4.105 4.120 -0.024 0.000 0.244 424 V CA 0.000 62.471 62.300 0.284 0.000 1.235 424 V CB 0.000 31.928 31.823 0.175 0.000 1.184 424 V HN 0.000 nan 8.190 nan 0.000 0.556